                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6umt/313k
Process ID:   122679
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068870516736 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243698688 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 33554432 bytes, linesize 64 bytes, assoc. 16, shared 16 ways
    PCI devices:
      0000:41:00.0  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 250000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -655604258
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 64
   fourier-ny                     = 64
   fourier-nz                     = 64
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     10290.8      124491
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 22817, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.412 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.467 nm, LJ-14, atoms 584 1659
  multi-body bonded interactions: 0.487 nm, CMAP Dih., atoms 447 465
Minimum cell size due to bonded interactions: 0.535 nm
Guess for relative PME load: 0.13
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.669 nm
The maximum allowed number of cells is: X 12 Y 12 Z 10
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 2 Y 2 Z 1
The initial domain decomposition cell size is: X 1.01 nm Y 1.01 nm Z 2.32 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.007 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.747 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.74 Y 0.74 Z 0.32
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   0.747 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.1866e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.244 nm, rlist 1.244 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 2048

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 66357 Atoms
Atom distribution over 192 domains: av 345 stddev 26 min 315 max 392

Started mdrun on rank 0 Fri Jun 23 22:18:05 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40093e+03    9.64600e+03    6.24764e+03    5.65921e+02   -1.12817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79447e+03    4.30799e+04    1.39646e+05   -8.65550e+03   -1.07909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19897e+03   -8.77298e+05    1.73981e+05   -7.03317e+05   -7.03276e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.12177e+02    4.08572e+01    3.94403e-06


DD  step 49 load imb.: force 18.8%  pme mesh/force 1.494

step 150 Turning on dynamic load balancing, because the performance loss due to load imbalance is 10.8 %.

DD  step 4999  vol min/aver 0.559  load imb.: force  5.8%  pme mesh/force 0.655
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31543e+03    9.47057e+03    6.29916e+03    5.71948e+02   -1.27058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64686e+03    4.29614e+04    1.38948e+05   -8.67038e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11465e+03   -8.78224e+05    1.76219e+05   -7.02005e+05   -7.03119e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14498e+02   -2.12906e+02   -1.07863e+02    3.60356e-06


DD  step 9999  vol min/aver 0.571  load imb.: force  6.8%  pme mesh/force 0.646
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36712e+03    9.74016e+03    6.29572e+03    5.83609e+02   -1.27102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66658e+03    4.27656e+04    1.39300e+05   -8.62831e+03   -1.07669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15614e+03   -8.75711e+05    1.74915e+05   -7.00796e+05   -7.02867e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.10847e+02   -3.29132e+01    3.54376e-06


DD  step 14999  vol min/aver 0.604  load imb.: force  8.0%  pme mesh/force 0.652
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56421e+03    9.68439e+03    6.18701e+03    5.15995e+02   -1.19135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68407e+03    4.28882e+04    1.39422e+05   -8.67524e+03   -1.07894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04173e+03   -8.77820e+05    1.76584e+05   -7.01236e+05   -7.02637e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15148e+02   -2.13144e+02   -1.08351e+02    3.71786e-06


DD  step 19999  vol min/aver 0.608  load imb.: force  7.4%  pme mesh/force 0.632
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28461e+03    9.68631e+03    6.30368e+03    5.49054e+02   -1.27265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67379e+03    4.30142e+04    1.40903e+05   -8.66165e+03   -1.07986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05408e+03   -8.77330e+05    1.74571e+05   -7.02758e+05   -7.02414e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11557e+02   -2.12478e+02    7.91247e+01    3.43271e-06


DD  step 24999  vol min/aver 0.588  load imb.: force  7.4%  pme mesh/force 0.651
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28579e+03    9.55305e+03    6.29221e+03    5.30036e+02   -1.31674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.83799e+03    4.27411e+04    1.37853e+05   -8.67849e+03   -1.07584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15904e+03   -8.76586e+05    1.76637e+05   -6.99949e+05   -7.02230e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15244e+02   -2.13304e+02    2.79945e+01    3.71293e-06


DD  step 29999  vol min/aver 0.547  load imb.: force  6.9%  pme mesh/force 0.699
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31984e+03    9.77562e+03    6.33472e+03    5.97219e+02   -1.23618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71231e+03    4.26225e+04    1.41376e+05   -8.67282e+03   -1.08220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98379e+03   -8.79389e+05    1.75686e+05   -7.03703e+05   -7.01951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.13025e+02    8.19109e+01    3.48819e-06


DD  step 34999  vol min/aver 0.542  load imb.: force  7.6%  pme mesh/force 0.648
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44960e+03    9.56879e+03    6.21200e+03    5.56768e+02   -1.28483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68010e+03    4.27313e+04    1.38664e+05   -8.65471e+03   -1.07807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06655e+03   -8.78075e+05    1.73962e+05   -7.04114e+05   -7.01727e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10469e+02   -2.12138e+02   -1.33683e+02    3.49171e-06


DD  step 39999  vol min/aver 0.625  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42994e+03    9.41296e+03    6.21997e+03    6.01411e+02   -1.21195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81078e+03    4.25247e+04    1.38536e+05   -8.63032e+03   -1.07595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23151e+03   -8.76022e+05    1.74671e+05   -7.01352e+05   -7.01522e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11734e+02   -2.10946e+02   -5.96420e+01    3.54279e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 44999  vol min/aver 0.612! load imb.: force  8.0%  pme mesh/force 0.657
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44092e+03    9.48430e+03    6.25735e+03    5.52302e+02   -1.27819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76563e+03    4.26594e+04    1.40686e+05   -8.64378e+03   -1.07926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15884e+03   -8.77176e+05    1.76146e+05   -7.01030e+05   -7.01319e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14366e+02   -2.11603e+02    4.70403e+01    3.57388e-06


DD  step 49999  vol min/aver 0.578  load imb.: force  6.1%  pme mesh/force 0.632
           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32688e+03    9.69795e+03    6.35837e+03    5.84134e+02   -1.21248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74785e+03    4.27076e+04    1.39716e+05   -8.64341e+03   -1.07804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21168e+03   -8.76546e+05    1.75289e+05   -7.01257e+05   -7.01058e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.11585e+02   -3.27079e+01    3.56898e-06


DD  step 54999  vol min/aver 0.548  load imb.: force  7.9%  pme mesh/force 0.649
           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30308e+03    9.74903e+03    6.34399e+03    6.25040e+02   -1.27812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63817e+03    4.24743e+04    1.40057e+05   -8.67387e+03   -1.08048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95451e+03   -8.79289e+05    1.74569e+05   -7.04720e+05   -7.00843e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11553e+02   -2.13077e+02   -4.50906e+01    3.59416e-06


DD  step 59999  vol min/aver 0.593  load imb.: force  6.8%  pme mesh/force 0.650
           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38951e+03    9.39283e+03    6.24280e+03    4.91627e+02   -1.28175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70929e+03    4.29753e+04    1.39849e+05   -8.67342e+03   -1.08060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10452e+03   -8.79402e+05    1.75473e+05   -7.03928e+05   -7.00613e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.13055e+02   -5.13140e+01    3.72645e-06


DD  step 64999  vol min/aver 0.584  load imb.: force  9.5%  pme mesh/force 0.651
           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44907e+03    9.71949e+03    6.26675e+03    5.52580e+02   -1.28844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80877e+03    4.23795e+04    1.39836e+05   -8.64152e+03   -1.07756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03307e+03   -8.76448e+05    1.74941e+05   -7.01507e+05   -7.00369e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.11493e+02    1.13330e+02    3.66346e-06


DD  step 69999  vol min/aver 0.558  load imb.: force  6.2%  pme mesh/force 0.649
           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48154e+03    9.60277e+03    6.23903e+03    5.83885e+02   -1.20601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79753e+03    4.28632e+04    1.39402e+05   -8.67229e+03   -1.07739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02290e+03   -8.76271e+05    1.76292e+05   -6.99979e+05   -7.00140e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14628e+02   -2.12999e+02   -3.14428e+01    3.66747e-06


DD  step 74999  vol min/aver 0.621  load imb.: force  7.0%  pme mesh/force 0.637
           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39356e+03    9.54521e+03    6.20068e+03    5.84717e+02   -1.21494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64912e+03    4.29480e+04    1.39400e+05   -8.66014e+03   -1.08002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12616e+03   -8.79050e+05    1.76116e+05   -7.02934e+05   -6.99933e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14314e+02   -2.12404e+02   -1.62666e+02    3.56900e-06


DD  step 79999  vol min/aver 0.647  load imb.: force  7.4%  pme mesh/force 0.661
           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26175e+03    9.69059e+03    6.27588e+03    6.04829e+02   -1.31618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65118e+03    4.28121e+04    1.41643e+05   -8.64743e+03   -1.08159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11351e+03   -8.78504e+05    1.74359e+05   -7.04145e+05   -6.99651e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11178e+02   -2.11781e+02    1.41805e+02    3.76190e-06


DD  step 84999  vol min/aver 0.635  load imb.: force  7.3%  pme mesh/force 0.640
           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43426e+03    9.58294e+03    6.28642e+03    5.81687e+02   -1.27789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78322e+03    4.29147e+04    1.38222e+05   -8.66370e+03   -1.07755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15405e+03   -8.77536e+05    1.75515e+05   -7.02021e+05   -6.99463e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.12578e+02   -7.64245e+01    3.68059e-06


DD  step 89999  vol min/aver 0.632  load imb.: force  7.6%  pme mesh/force 0.638
           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36361e+03    9.78435e+03    6.29580e+03    6.20689e+02   -1.25856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76971e+03    4.27791e+04    1.39844e+05   -8.65013e+03   -1.07925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13913e+03   -8.77565e+05    1.75220e+05   -7.02345e+05   -6.99203e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11914e+02   -5.27843e+01    3.85076e-06


DD  step 94999  vol min/aver 0.616  load imb.: force  6.3%  pme mesh/force 0.644
           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43144e+03    9.44200e+03    6.27325e+03    6.08351e+02   -1.23296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78258e+03    4.25656e+04    1.38544e+05   -8.63503e+03   -1.07857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07464e+03   -8.78720e+05    1.75695e+05   -7.03025e+05   -6.99003e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11175e+02   -1.32894e+02    3.69281e-06


DD  step 99999  vol min/aver 0.635  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28780e+03    9.53026e+03    6.23869e+03    5.53340e+02   -1.20360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75347e+03    4.29045e+04    1.39322e+05   -8.64965e+03   -1.07953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25073e+03   -8.78540e+05    1.75635e+05   -7.02905e+05   -6.98746e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11890e+02   -8.08529e+01    3.71320e-06


DD  step 104999  vol min/aver 0.583  load imb.: force  7.0%  pme mesh/force 0.653
           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32927e+03    9.36395e+03    6.24119e+03    5.43629e+02   -1.21647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75204e+03    4.25514e+04    1.40888e+05   -8.64545e+03   -1.08066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07912e+03   -8.78769e+05    1.74110e+05   -7.04659e+05   -6.98577e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.11685e+02    3.90843e+01    3.71309e-06


DD  step 109999  vol min/aver 0.554  load imb.: force  6.3%  pme mesh/force 0.638
           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46547e+03    9.99697e+03    6.15642e+03    5.42463e+02   -1.22655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71714e+03    4.25446e+04    1.38056e+05   -8.67561e+03   -1.07549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12036e+03   -8.75790e+05    1.76635e+05   -6.99156e+05   -6.98324e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15240e+02   -2.13163e+02   -3.12283e+01    3.94049e-06


DD  step 114999  vol min/aver 0.616  load imb.: force  6.9%  pme mesh/force 0.643
           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50447e+03    9.59292e+03    6.31118e+03    5.93799e+02   -1.24217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74148e+03    4.26016e+04    1.39575e+05   -8.66287e+03   -1.07798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94349e+03   -8.77018e+05    1.76197e+05   -7.00821e+05   -6.98097e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14458e+02   -2.12538e+02    2.64436e+01    3.75320e-06


DD  step 119999  vol min/aver 0.551  load imb.: force  7.2%  pme mesh/force 0.641
           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37094e+03    9.61484e+03    6.31676e+03    5.97354e+02   -1.19117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70469e+03    4.28358e+04    1.40058e+05   -8.63237e+03   -1.07784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04702e+03   -8.76121e+05    1.75520e+05   -7.00601e+05   -6.97892e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.11046e+02    2.20358e+00    3.72668e-06


DD  step 124999  vol min/aver 0.538  load imb.: force  7.4%  pme mesh/force 0.634
           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27733e+03    9.32112e+03    6.31086e+03    5.69680e+02   -1.16894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74307e+03    4.31428e+04    1.40040e+05   -8.67266e+03   -1.08193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07164e+03   -8.80300e+05    1.74427e+05   -7.05873e+05   -6.97682e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11298e+02   -2.13018e+02   -4.97859e+01    3.62552e-06


DD  step 129999  vol min/aver 0.562  load imb.: force  7.3%  pme mesh/force 0.647
           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50436e+03    9.59594e+03    6.29108e+03    6.60462e+02   -1.27077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71165e+03    4.29066e+04    1.38230e+05   -8.64295e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12262e+03   -8.78807e+05    1.75847e+05   -7.02960e+05   -6.97427e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.11563e+02   -2.66312e+02    3.66325e-06


DD  step 134999  vol min/aver 0.547  load imb.: force  7.6%  pme mesh/force 0.640
           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25304e+03    9.48808e+03    6.23812e+03    5.76569e+02   -1.29061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78231e+03    4.31640e+04    1.39601e+05   -8.64546e+03   -1.07803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97776e+03   -8.76885e+05    1.75266e+05   -7.01618e+05   -6.97223e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.11685e+02   -2.18114e+01    3.86006e-06


DD  step 139999  vol min/aver 0.602  load imb.: force  9.0%  pme mesh/force 0.648
           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44501e+03    9.51386e+03    6.20066e+03    6.05748e+02   -1.24190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75656e+03    4.27347e+04    1.39696e+05   -8.69703e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12067e+03   -8.78060e+05    1.76434e+05   -7.01626e+05   -6.97018e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14880e+02   -2.14215e+02   -1.59467e+01    3.94446e-06


DD  step 144999  vol min/aver 0.536  load imb.: force  7.8%  pme mesh/force 0.642
           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51634e+03    9.22720e+03    6.11013e+03    6.05783e+02   -1.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70423e+03    4.26979e+04    1.39271e+05   -8.67482e+03   -1.07796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06303e+03   -8.77725e+05    1.74707e+05   -7.03019e+05   -6.96782e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11798e+02   -2.13124e+02    5.96355e+01    3.89963e-06


DD  step 149999  vol min/aver 0.588  load imb.: force  7.0%  pme mesh/force 0.643
           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40891e+03    9.30505e+03    6.16023e+03    5.36344e+02   -1.20267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69709e+03    4.30054e+04    1.38464e+05   -8.64588e+03   -1.07616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05653e+03   -8.76376e+05    1.74750e+05   -7.01626e+05   -6.96585e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11875e+02   -2.11706e+02   -6.21177e+01    3.70062e-06


DD  step 154999  vol min/aver 0.564  load imb.: force  8.6%  pme mesh/force 0.653
           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50984e+03    9.55462e+03    6.25067e+03    5.67210e+02   -1.28274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67812e+03    4.26202e+04    1.38939e+05   -8.67289e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12780e+03   -8.78628e+05    1.76536e+05   -7.02092e+05   -6.96362e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15062e+02   -2.13029e+02   -8.29584e+01    3.80209e-06


DD  step 159999  vol min/aver 0.524  load imb.: force  7.5%  pme mesh/force 0.655
           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53787e+03    9.60385e+03    6.23719e+03    5.72190e+02   -1.20965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69738e+03    4.25574e+04    1.39804e+05   -8.66363e+03   -1.07820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13175e+03   -8.76934e+05    1.75260e+05   -7.01674e+05   -6.96109e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.12575e+02   -1.05019e+02    3.59740e-06


DD  step 164999  vol min/aver 0.522  load imb.: force  7.8%  pme mesh/force 0.641
           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24861e+03    9.49579e+03    6.02125e+03    5.74255e+02   -1.20085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69149e+03    4.31978e+04    1.38305e+05   -8.67488e+03   -1.07858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96247e+03   -8.78964e+05    1.75543e+05   -7.03421e+05   -6.95919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.13126e+02   -6.35442e+01    3.48713e-06


DD  step 169999  vol min/aver 0.607  load imb.: force  8.2%  pme mesh/force 0.639
           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48633e+03    9.28569e+03    6.07697e+03    5.39463e+02   -1.17769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70790e+03    4.23829e+04    1.39454e+05   -8.63600e+03   -1.07792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09444e+03   -8.77705e+05    1.75455e+05   -7.02250e+05   -6.95708e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.11223e+02   -5.84787e+01    3.65726e-06


DD  step 174999  vol min/aver 0.637  load imb.: force  7.8%  pme mesh/force 0.630
           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43456e+03    9.50932e+03    6.11071e+03    5.61910e+02   -1.18142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66285e+03    4.30099e+04    1.40188e+05   -8.69161e+03   -1.08184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92595e+03   -8.80313e+05    1.74850e+05   -7.05462e+05   -6.95445e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.13948e+02    1.34497e+01    3.56160e-06


DD  step 179999  vol min/aver 0.619  load imb.: force  8.3%  pme mesh/force 0.660
           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48051e+03    9.33227e+03    6.17565e+03    5.64027e+02   -1.25368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69573e+03    4.27583e+04    1.39505e+05   -8.64078e+03   -1.07877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02553e+03   -8.78123e+05    1.73890e+05   -7.04233e+05   -6.95231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.11456e+02   -1.17075e+02    3.71090e-06


DD  step 184999  vol min/aver 0.530  load imb.: force  6.4%  pme mesh/force 0.653
           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47363e+03    9.71611e+03    6.28482e+03    5.48061e+02   -1.28757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73035e+03    4.30657e+04    1.39112e+05   -8.64592e+03   -1.07870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08488e+03   -8.77617e+05    1.75853e+05   -7.01764e+05   -6.95006e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.11708e+02   -2.09852e+01    3.83719e-06


DD  step 189999  vol min/aver 0.597  load imb.: force  6.2%  pme mesh/force 0.652
           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40166e+03    9.13711e+03    6.04741e+03    5.81079e+02   -1.16641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73123e+03    4.33074e+04    1.40018e+05   -8.63144e+03   -1.08016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18875e+03   -8.78545e+05    1.74554e+05   -7.03991e+05   -6.94796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.11000e+02   -2.26523e+01    3.81137e-06


DD  step 194999  vol min/aver 0.572  load imb.: force  6.4%  pme mesh/force 0.646
           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49560e+03    9.67823e+03    6.02072e+03    5.85559e+02   -1.18818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72207e+03    4.29619e+04    1.39576e+05   -8.64470e+03   -1.07786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11595e+03   -8.76540e+05    1.76187e+05   -7.00353e+05   -6.94543e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14440e+02   -2.11648e+02    2.50195e+01    3.78028e-06


DD  step 199999  vol min/aver 0.602  load imb.: force  6.5%  pme mesh/force 0.648
           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27423e+03    9.77088e+03    6.08551e+03    5.85031e+02   -1.25134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78529e+03    4.29627e+04    1.41071e+05   -8.63622e+03   -1.08025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98938e+03   -8.77615e+05    1.77453e+05   -7.00162e+05   -6.94318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16700e+02   -2.11234e+02    1.56611e+02    3.74324e-06


DD  step 204999  vol min/aver 0.576  load imb.: force  7.0%  pme mesh/force 0.649
           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56785e+03    9.68542e+03    6.11251e+03    5.84051e+02   -1.21879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59236e+03    4.27154e+04    1.39819e+05   -8.67979e+03   -1.07824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98015e+03   -8.77081e+05    1.75899e+05   -7.01182e+05   -6.94081e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13925e+02   -2.13368e+02   -3.85302e+01    3.86114e-06


DD  step 209999  vol min/aver 0.553  load imb.: force  7.0%  pme mesh/force 0.649
           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28196e+03    9.46230e+03    6.17025e+03    5.59685e+02   -1.26809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73156e+03    4.28595e+04    1.41240e+05   -8.65104e+03   -1.08321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10507e+03   -8.80719e+05    1.73989e+05   -7.06730e+05   -6.93825e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.11958e+02    7.63998e+00    3.57207e-06


DD  step 214999  vol min/aver 0.567  load imb.: force  6.7%  pme mesh/force 0.647
           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34564e+03    9.54593e+03    6.35515e+03    5.85551e+02   -1.29328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62725e+03    4.28496e+04    1.39699e+05   -8.65765e+03   -1.07977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.86512e+03   -8.78845e+05    1.76156e+05   -7.02689e+05   -6.93633e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14385e+02   -2.12282e+02   -9.28960e+01    3.59889e-06


DD  step 219999  vol min/aver 0.575  load imb.: force  5.9%  pme mesh/force 0.647
           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35654e+03    9.60064e+03    6.18683e+03    6.02536e+02   -1.25805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74568e+03    4.28321e+04    1.40318e+05   -8.64049e+03   -1.07862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12532e+03   -8.76752e+05    1.73953e+05   -7.02799e+05   -6.93376e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.11442e+02    1.05037e+02    3.73958e-06


DD  step 224999  vol min/aver 0.585  load imb.: force  7.7%  pme mesh/force 0.641
           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46709e+03    9.61442e+03    6.11126e+03    5.27642e+02   -1.25866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81487e+03    4.27575e+04    1.37938e+05   -8.63757e+03   -1.07672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10292e+03   -8.77279e+05    1.75578e+05   -7.01702e+05   -6.93147e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.11300e+02   -1.46855e+02    3.89064e-06


DD  step 229999  vol min/aver 0.519  load imb.: force  6.9%  pme mesh/force 0.651
           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43359e+03    9.23619e+03    6.13009e+03    6.60440e+02   -1.21493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73582e+03    4.29170e+04    1.38408e+05   -8.61362e+03   -1.07619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22232e+03   -8.76280e+05    1.74768e+05   -7.01512e+05   -6.92948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11908e+02   -2.10131e+02   -1.36580e+02    3.88975e-06


DD  step 234999  vol min/aver 0.536  load imb.: force  8.6%  pme mesh/force 0.655
           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43533e+03    9.28902e+03    6.13468e+03    5.62816e+02   -1.24465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.82600e+03    4.29313e+04    1.39482e+05   -8.65565e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96831e+03   -8.78465e+05    1.75605e+05   -7.02860e+05   -6.92715e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.12184e+02   -7.55968e+00    3.63533e-06


DD  step 239999  vol min/aver 0.557  load imb.: force  7.0%  pme mesh/force 0.645
           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43382e+03    9.72081e+03    6.19979e+03    5.52982e+02   -1.26403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67236e+03    4.28382e+04    1.40756e+05   -8.66811e+03   -1.08045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18706e+03   -8.78022e+05    1.74544e+05   -7.03478e+05   -6.92472e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11508e+02   -2.12795e+02    9.03088e+00    3.78090e-06


DD  step 244999  vol min/aver 0.563  load imb.: force  8.0%  pme mesh/force 0.648
           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.17535e+03    9.24675e+03    6.09430e+03    5.79031e+02   -1.31064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.82351e+03    4.30625e+04    1.40215e+05   -8.64777e+03   -1.07965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12834e+03   -8.78280e+05    1.75539e+05   -7.02741e+05   -6.92258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11798e+02    1.95551e+01    3.73061e-06


DD  step 249999  vol min/aver 0.595  load imb.: force  7.4%  pme mesh/force 0.639
           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28955e+03    9.73944e+03    6.30190e+03    6.67737e+02   -1.22515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71351e+03    4.28162e+04    1.40980e+05   -8.66515e+03   -1.08141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05191e+03   -8.78739e+05    1.76349e+05   -7.02391e+05   -6.92006e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14729e+02   -2.12649e+02    1.15668e+02    3.79539e-06


DD  step 254999  vol min/aver 0.599  load imb.: force  8.0%  pme mesh/force 0.645
           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42818e+03    9.12278e+03    6.18280e+03    5.54685e+02   -1.22261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62612e+03    4.30009e+04    1.40106e+05   -8.67380e+03   -1.08072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11282e+03   -8.79483e+05    1.75591e+05   -7.03892e+05   -6.91804e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.13074e+02   -8.25262e+01    3.78080e-06


DD  step 259999  vol min/aver 0.550  load imb.: force  8.9%  pme mesh/force 0.628
           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46125e+03    9.61655e+03    6.20510e+03    5.50538e+02   -1.19168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68732e+03    4.26471e+04    1.40162e+05   -8.65290e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19003e+03   -8.77818e+05    1.74160e+05   -7.03658e+05   -6.91520e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.12049e+02   -1.71967e+01    3.71821e-06


DD  step 264999  vol min/aver 0.579  load imb.: force  9.0%  pme mesh/force 0.686
           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36405e+03    9.47574e+03    6.21473e+03    5.69339e+02   -1.33226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74557e+03    4.28425e+04    1.41059e+05   -8.65551e+03   -1.08101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03110e+03   -8.78693e+05    1.74051e+05   -7.04642e+05   -6.91308e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.12177e+02    6.23247e+01    3.68215e-06


DD  step 269999  vol min/aver 0.607  load imb.: force  6.7%  pme mesh/force 0.641
           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38986e+03    9.42260e+03    6.03868e+03    5.41017e+02   -1.29436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70962e+03    4.34799e+04    1.40683e+05   -8.62470e+03   -1.07963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14288e+03   -8.77140e+05    1.74367e+05   -7.02773e+05   -6.91056e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11192e+02   -2.10671e+02   -6.79997e+01    3.57177e-06


DD  step 274999  vol min/aver 0.614  load imb.: force  7.8%  pme mesh/force 0.648
           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40192e+03    9.57705e+03    6.23461e+03    5.73427e+02   -1.24759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74261e+03    4.26276e+04    1.40491e+05   -8.70410e+03   -1.08043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21342e+03   -8.78520e+05    1.75060e+05   -7.03460e+05   -6.90818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.14563e+02    1.38385e+02    3.72093e-06


DD  step 279999  vol min/aver 0.567  load imb.: force  7.1%  pme mesh/force 0.634
           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25374e+03    9.41197e+03    6.14838e+03    6.17753e+02   -1.31254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61396e+03    4.28167e+04    1.39441e+05   -8.67729e+03   -1.08003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10343e+03   -8.79611e+05    1.74946e+05   -7.04664e+05   -6.90615e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.13245e+02   -4.20778e+01    3.75957e-06


DD  step 284999  vol min/aver 0.599  load imb.: force  8.2%  pme mesh/force 0.644
           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42054e+03    9.59791e+03    6.21267e+03    5.66308e+02   -1.31616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70843e+03    4.28613e+04    1.39332e+05   -8.66695e+03   -1.07821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15522e+03   -8.77338e+05    1.75069e+05   -7.02269e+05   -6.90353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.12738e+02   -6.62845e+01    3.71036e-06


DD  step 289999  vol min/aver 0.612  load imb.: force  7.2%  pme mesh/force 0.636
           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47324e+03    9.71199e+03    5.95691e+03    5.38878e+02   -1.23229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70940e+03    4.29698e+04    1.38872e+05   -8.62961e+03   -1.07804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13404e+03   -8.77535e+05    1.75155e+05   -7.02380e+05   -6.90134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10911e+02   -1.83897e+02    3.62185e-06


DD  step 294999  vol min/aver 0.655  load imb.: force  6.7%  pme mesh/force 0.636
           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26165e+03    9.28492e+03    6.13036e+03    5.29183e+02   -1.33453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68895e+03    4.29901e+04    1.39505e+05   -8.65583e+03   -1.08024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13913e+03   -8.79701e+05    1.75392e+05   -7.04310e+05   -6.89985e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.12193e+02   -1.32419e+02    3.48691e-06


DD  step 299999  vol min/aver 0.612  load imb.: force  9.1%  pme mesh/force 0.628
           Step           Time
         300000      600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57563e+03    9.62656e+03    6.09011e+03    5.79500e+02   -1.25192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72649e+03    4.27545e+04    1.38375e+05   -8.65762e+03   -1.07853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05406e+03   -8.78660e+05    1.74852e+05   -7.03808e+05   -6.89688e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12057e+02   -2.12280e+02   -1.93087e+02    3.49382e-06


DD  step 304999  vol min/aver 0.533  load imb.: force  6.4%  pme mesh/force 0.633
           Step           Time
         305000      610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34965e+03    9.44034e+03    6.09757e+03    5.76416e+02   -1.26182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77667e+03    4.27823e+04    1.40739e+05   -8.67021e+03   -1.08102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01483e+03   -8.79172e+05    1.75598e+05   -7.03574e+05   -6.89475e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.12898e+02    4.59491e+01    3.80852e-06


DD  step 309999  vol min/aver 0.605  load imb.: force  7.1%  pme mesh/force 0.647
           Step           Time
         310000      620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27929e+03    9.52082e+03    6.14199e+03    5.48894e+02   -1.18666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69657e+03    4.29597e+04    1.38222e+05   -8.64509e+03   -1.07671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11960e+03   -8.77055e+05    1.74092e+05   -7.02963e+05   -6.89256e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.11667e+02   -1.26055e+02    3.84856e-06


DD  step 314999  vol min/aver 0.593  load imb.: force  7.5%  pme mesh/force 0.667
           Step           Time
         315000      630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40201e+03    9.61744e+03    6.12036e+03    5.47410e+02   -1.25845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70234e+03    4.25274e+04    1.41115e+05   -8.68477e+03   -1.08029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10746e+03   -8.78093e+05    1.76383e+05   -7.01710e+05   -6.89002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14790e+02   -2.13613e+02    1.05352e+02    4.04651e-06


DD  step 319999  vol min/aver 0.614  load imb.: force  8.0%  pme mesh/force 0.650
           Step           Time
         320000      640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41894e+03    9.42504e+03    6.21158e+03    6.20287e+02   -1.30386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71473e+03    4.34308e+04    1.38579e+05   -8.63386e+03   -1.07633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13450e+03   -8.75730e+05    1.74496e+05   -7.01234e+05   -6.88756e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.11118e+02   -1.18422e+02    3.84385e-06


DD  step 324999  vol min/aver 0.589  load imb.: force  9.9%  pme mesh/force 0.644
           Step           Time
         325000      650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57325e+03    9.68452e+03    6.22786e+03    5.70037e+02   -1.27908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66857e+03    4.32909e+04    1.40879e+05   -8.65858e+03   -1.07957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22796e+03   -8.76382e+05    1.75287e+05   -7.01095e+05   -6.88530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.12327e+02    6.62890e+01    3.91890e-06


DD  step 329999  vol min/aver 0.582  load imb.: force  6.0%  pme mesh/force 0.639
           Step           Time
         330000      660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32408e+03    9.48533e+03    6.19126e+03    5.44031e+02   -1.30577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72458e+03    4.28146e+04    1.40685e+05   -8.70445e+03   -1.08160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98825e+03   -8.79850e+05    1.74793e+05   -7.05058e+05   -6.88303e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.14580e+02    1.14452e+02    3.67080e-06


DD  step 334999  vol min/aver 0.579  load imb.: force  7.9%  pme mesh/force 0.657
           Step           Time
         335000      670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45622e+03    9.51523e+03    6.19593e+03    5.78512e+02   -1.20966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70051e+03    4.28570e+04    1.40157e+05   -8.66624e+03   -1.07907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13201e+03   -8.77355e+05    1.75217e+05   -7.02139e+05   -6.88081e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.12703e+02    5.47794e+01    3.94954e-06


DD  step 339999  vol min/aver 0.631  load imb.: force  7.0%  pme mesh/force 0.651
           Step           Time
         340000      680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33730e+03    9.40658e+03    6.21625e+03    6.14933e+02   -1.18697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80500e+03    4.30269e+04    1.39031e+05   -8.65955e+03   -1.07969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13722e+03   -8.78962e+05    1.74358e+05   -7.04603e+05   -6.87840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11177e+02   -2.12375e+02   -3.67393e+01    3.67907e-06


DD  step 344999  vol min/aver 0.621  load imb.: force  5.7%  pme mesh/force 0.646
           Step           Time
         345000      690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52042e+03    9.81367e+03    6.22907e+03    6.00367e+02   -1.28544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65116e+03    4.27706e+04    1.39790e+05   -8.68159e+03   -1.07893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95796e+03   -8.77567e+05    1.75656e+05   -7.01912e+05   -6.87608e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.13456e+02   -4.59647e+01    3.99126e-06


DD  step 349999  vol min/aver 0.592  load imb.: force  7.5%  pme mesh/force 0.657
           Step           Time
         350000      700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28641e+03    9.56504e+03    6.21186e+03    6.23465e+02   -1.31206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79864e+03    4.28567e+04    1.39360e+05   -8.64647e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11441e+03   -8.76305e+05    1.75180e+05   -7.01125e+05   -6.87417e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11735e+02    3.12042e+01    3.89511e-06


DD  step 354999  vol min/aver 0.644  load imb.: force  8.8%  pme mesh/force 0.650
           Step           Time
         355000      710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43590e+03    9.45237e+03    6.24873e+03    5.98445e+02   -1.23437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69648e+03    4.24979e+04    1.40290e+05   -8.65041e+03   -1.07948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03943e+03   -8.78106e+05    1.75741e+05   -7.02365e+05   -6.87176e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11927e+02   -4.43740e+01    3.67846e-06


DD  step 359999  vol min/aver 0.622  load imb.: force  7.9%  pme mesh/force 0.653
           Step           Time
         360000      720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51390e+03    9.61576e+03    6.07671e+03    5.28739e+02   -1.17922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58432e+03    4.28678e+04    1.39665e+05   -8.66238e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99283e+03   -8.77920e+05    1.76158e+05   -7.01762e+05   -6.86944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14388e+02   -2.12513e+02   -1.67558e+02    4.01637e-06


DD  step 364999  vol min/aver 0.591  load imb.: force  7.1%  pme mesh/force 0.647
           Step           Time
         365000      730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31236e+03    9.61240e+03    6.12999e+03    6.21376e+02   -1.24060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67583e+03    4.29225e+04    1.38771e+05   -8.66105e+03   -1.07858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03577e+03   -8.78398e+05    1.75494e+05   -7.02903e+05   -6.86700e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.12448e+02   -1.33712e+02    3.81504e-06


DD  step 369999  vol min/aver 0.588  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
         370000      740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42583e+03    9.58568e+03    6.12752e+03    6.00528e+02   -1.26831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68062e+03    4.26661e+04    1.38418e+05   -8.63394e+03   -1.07660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04726e+03   -8.76952e+05    1.75412e+05   -7.01541e+05   -6.86470e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11122e+02   -1.43237e+02    3.85288e-06


DD  step 374999  vol min/aver 0.607  load imb.: force  5.0%  pme mesh/force 0.642
           Step           Time
         375000      750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42653e+03    9.46429e+03    6.15211e+03    5.89126e+02   -1.22112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75451e+03    4.28000e+04    1.39457e+05   -8.62242e+03   -1.07810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04700e+03   -8.77254e+05    1.75829e+05   -7.01425e+05   -6.86269e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.10560e+02   -4.62473e+01    4.07668e-06


DD  step 379999  vol min/aver 0.611  load imb.: force  7.3%  pme mesh/force 0.659
           Step           Time
         380000      760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40381e+03    9.56687e+03    6.08443e+03    5.31608e+02   -1.20924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71531e+03    4.31005e+04    1.41003e+05   -8.68050e+03   -1.08092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08867e+03   -8.78313e+05    1.74994e+05   -7.03319e+05   -6.86037e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.13403e+02    9.73750e+01    3.64223e-06


DD  step 384999  vol min/aver 0.578  load imb.: force  7.4%  pme mesh/force 0.641
           Step           Time
         385000      770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39129e+03    9.43701e+03    6.24084e+03    5.38589e+02   -1.27548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72742e+03    4.27717e+04    1.41334e+05   -8.67527e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97696e+03   -8.78330e+05    1.74021e+05   -7.04309e+05   -6.85776e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.13146e+02    9.74586e+01    3.84567e-06


DD  step 389999  vol min/aver 0.614  load imb.: force  7.8%  pme mesh/force 0.632
           Step           Time
         390000      780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40019e+03    9.48510e+03    6.25152e+03    5.15905e+02   -1.25146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68170e+03    4.28952e+04    1.39791e+05   -8.69271e+03   -1.07930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03275e+03   -8.78192e+05    1.75362e+05   -7.02829e+05   -6.85572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.14002e+02    1.33109e+01    3.70872e-06


DD  step 394999  vol min/aver 0.581  load imb.: force  6.2%  pme mesh/force 0.642
           Step           Time
         395000      790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30446e+03    9.60650e+03    6.26802e+03    5.76291e+02   -1.33427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74561e+03    4.27797e+04    1.40744e+05   -8.66963e+03   -1.08089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08015e+03   -8.78790e+05    1.76102e+05   -7.02689e+05   -6.85350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14288e+02   -2.12869e+02    1.28438e+01    3.87271e-06


DD  step 399999  vol min/aver 0.578  load imb.: force  8.0%  pme mesh/force 0.648
           Step           Time
         400000      800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44631e+03    9.68603e+03    6.23969e+03    5.86100e+02   -1.29617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63152e+03    4.28306e+04    1.40171e+05   -8.65073e+03   -1.08073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04126e+03   -8.79042e+05    1.76182e+05   -7.02860e+05   -6.85095e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14431e+02   -2.11943e+02   -7.11678e+01    3.78942e-06


DD  step 404999  vol min/aver 0.595  load imb.: force  7.4%  pme mesh/force 0.648
           Step           Time
         405000      810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28760e+03    9.36955e+03    6.16773e+03    6.12682e+02   -1.27412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72460e+03    4.30367e+04    1.41099e+05   -8.67148e+03   -1.08236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03750e+03   -8.79974e+05    1.75290e+05   -7.04684e+05   -6.84887e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.12960e+02    6.92379e+01    3.75195e-06


DD  step 409999  vol min/aver 0.591  load imb.: force  7.7%  pme mesh/force 0.650
           Step           Time
         410000      820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35465e+03    9.54539e+03    6.33435e+03    5.73005e+02   -1.33359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70982e+03    4.26592e+04    1.39257e+05   -8.64069e+03   -1.07799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98907e+03   -8.77544e+05    1.75243e+05   -7.02300e+05   -6.84673e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11452e+02   -1.18308e+02    3.91116e-06


DD  step 414999  vol min/aver 0.562  load imb.: force  7.5%  pme mesh/force 0.630
           Step           Time
         415000      830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32376e+03    9.41573e+03    6.46132e+03    5.53977e+02   -1.26844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74878e+03    4.28489e+04    1.40915e+05   -8.66984e+03   -1.08007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08512e+03   -8.77652e+05    1.75926e+05   -7.01725e+05   -6.84428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.12879e+02    1.26008e+02    3.95276e-06


DD  step 419999  vol min/aver 0.607  load imb.: force  5.8%  pme mesh/force 0.644
           Step           Time
         420000      840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33230e+03    9.43006e+03    6.18955e+03    5.99533e+02   -1.27306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66606e+03    4.30378e+04    1.40729e+05   -8.65102e+03   -1.07997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11280e+03   -8.77800e+05    1.74026e+05   -7.03773e+05   -6.84193e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.11957e+02    3.39588e+01    3.83461e-06


DD  step 424999  vol min/aver 0.603  load imb.: force  8.5%  pme mesh/force 0.651
           Step           Time
         425000      850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43358e+03    9.33026e+03    6.37748e+03    5.64989e+02   -1.25761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72776e+03    4.29652e+04    1.40510e+05   -8.66130e+03   -1.07939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06339e+03   -8.77334e+05    1.75449e+05   -7.01885e+05   -6.84002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.12461e+02    5.46611e+00    3.94651e-06


DD  step 429999  vol min/aver 0.607  load imb.: force  6.6%  pme mesh/force 0.653
           Step           Time
         430000      860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38302e+03    9.50129e+03    6.24327e+03    6.11444e+02   -1.25015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66145e+03    4.29277e+04    1.39135e+05   -8.62767e+03   -1.07830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03950e+03   -8.77674e+05    1.76350e+05   -7.01324e+05   -6.83787e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14731e+02   -2.10816e+02   -1.27630e+02    3.76918e-06


DD  step 434999  vol min/aver 0.528  load imb.: force  6.0%  pme mesh/force 0.641
           Step           Time
         435000      870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37342e+03    9.67848e+03    6.20864e+03    6.21726e+02   -1.20968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77064e+03    4.30895e+04    1.38949e+05   -8.64859e+03   -1.07826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23442e+03   -8.77192e+05    1.75202e+05   -7.01990e+05   -6.83504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11839e+02    1.47935e+00    3.81212e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 439999  vol min/aver 0.585! load imb.: force  8.0%  pme mesh/force 0.657
           Step           Time
         440000      880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31440e+03    9.66768e+03    6.22822e+03    5.68804e+02   -1.29942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60935e+03    4.29258e+04    1.39086e+05   -8.67351e+03   -1.07904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08640e+03   -8.78525e+05    1.74784e+05   -7.03740e+05   -6.83287e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11937e+02   -2.13059e+02   -8.52817e+01    3.57278e-06


DD  step 444999  vol min/aver 0.589  load imb.: force  7.0%  pme mesh/force 0.648
           Step           Time
         445000      890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32887e+03    9.54524e+03    6.33204e+03    6.02052e+02   -1.26791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75004e+03    4.29699e+04    1.39964e+05   -8.66857e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07740e+03   -8.77860e+05    1.76031e+05   -7.01828e+05   -6.83105e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14162e+02   -2.12817e+02    5.71038e+01    3.84288e-06


DD  step 449999  vol min/aver 0.548  load imb.: force  7.3%  pme mesh/force 0.640
           Step           Time
         450000      900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32198e+03    9.62085e+03    6.26892e+03    5.67112e+02   -1.33503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70815e+03    4.30725e+04    1.40969e+05   -8.64302e+03   -1.07776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07190e+03   -8.75139e+05    1.76678e+05   -6.98461e+05   -6.82862e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15317e+02   -2.11566e+02    1.73689e+02    4.00267e-06


DD  step 454999  vol min/aver 0.614  load imb.: force  6.8%  pme mesh/force 0.648
           Step           Time
         455000      910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23851e+03    9.39169e+03    6.25538e+03    5.82584e+02   -1.28949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79087e+03    4.27574e+04    1.39734e+05   -8.64663e+03   -1.07865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03756e+03   -8.77800e+05    1.75113e+05   -7.02687e+05   -6.82689e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11742e+02    4.18427e+00    3.99429e-06


DD  step 459999  vol min/aver 0.532  load imb.: force  5.9%  pme mesh/force 0.643
           Step           Time
         460000      920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57270e+03    9.48190e+03    6.20221e+03    5.41159e+02   -1.33310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63302e+03    4.30077e+04    1.41326e+05   -8.67975e+03   -1.08290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06199e+03   -8.80088e+05    1.75253e+05   -7.04834e+05   -6.82433e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.13366e+02    5.92819e+01    3.72836e-06


DD  step 464999  vol min/aver 0.629  load imb.: force  7.5%  pme mesh/force 0.621
           Step           Time
         465000      930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35800e+03    9.43601e+03    6.20306e+03    5.66339e+02   -1.34115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73418e+03    4.29099e+04    1.40016e+05   -8.66122e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01751e+03   -8.78607e+05    1.74694e+05   -7.03912e+05   -6.82221e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11776e+02   -2.12457e+02   -4.02310e+01    3.67844e-06


DD  step 469999  vol min/aver 0.587  load imb.: force  9.6%  pme mesh/force 0.647
           Step           Time
         470000      940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26057e+03    9.60265e+03    6.10887e+03    5.55770e+02   -1.25651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71186e+03    4.26488e+04    1.40322e+05   -8.65005e+03   -1.07829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.35895e+03   -8.76624e+05    1.75463e+05   -7.01161e+05   -6.81984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11910e+02    1.25021e+02    3.65656e-06


DD  step 474999  vol min/aver 0.594  load imb.: force  6.9%  pme mesh/force 0.643
           Step           Time
         475000      950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56236e+03    9.33304e+03    6.05108e+03    5.54530e+02   -1.23591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65026e+03    4.26958e+04    1.39317e+05   -8.66074e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15653e+03   -8.78437e+05    1.74898e+05   -7.03539e+05   -6.81787e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.12433e+02   -1.54414e+02    3.65181e-06


DD  step 479999  vol min/aver 0.599  load imb.: force  5.9%  pme mesh/force 0.634
           Step           Time
         480000      960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35751e+03    9.18810e+03    6.16159e+03    5.55860e+02   -1.32703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69218e+03    4.29329e+04    1.42110e+05   -8.66950e+03   -1.08218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94428e+03   -8.79231e+05    1.74639e+05   -7.04592e+05   -6.81536e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11677e+02   -2.12863e+02    1.29057e+02    3.57707e-06


DD  step 484999  vol min/aver 0.608  load imb.: force 12.2%  pme mesh/force 0.668
           Step           Time
         485000      970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41830e+03    9.19714e+03    6.32350e+03    5.69518e+02   -1.28684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71002e+03    4.26880e+04    1.40688e+05   -8.61588e+03   -1.08106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08815e+03   -8.79279e+05    1.75068e+05   -7.04211e+05   -6.81320e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.10241e+02   -3.41432e+01    3.56282e-06


DD  step 489999  vol min/aver 0.633  load imb.: force  8.1%  pme mesh/force 0.687
           Step           Time
         490000      980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29826e+03    9.29163e+03    6.38156e+03    6.13270e+02   -1.34387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68002e+03    4.27049e+04    1.41100e+05   -8.67753e+03   -1.08169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06113e+03   -8.79576e+05    1.75476e+05   -7.04100e+05   -6.81091e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.13257e+02    2.14255e+01    3.72515e-06


DD  step 494999  vol min/aver 0.509  load imb.: force  7.4%  pme mesh/force 0.644
           Step           Time
         495000      990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36073e+03    9.48531e+03    6.25850e+03    5.73250e+02   -1.30085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63357e+03    4.26527e+04    1.39098e+05   -8.63973e+03   -1.07724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98209e+03   -8.77133e+05    1.74200e+05   -7.02933e+05   -6.80819e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.11405e+02   -2.06665e+02    3.87137e-06


DD  step 499999  vol min/aver 0.522  load imb.: force  5.9%  pme mesh/force 0.647
           Step           Time
         500000     1000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45251e+03    9.45188e+03    6.25635e+03    5.88300e+02   -1.36167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58579e+03    4.21572e+04    1.40750e+05   -8.62893e+03   -1.08049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96439e+03   -8.79272e+05    1.74785e+05   -7.04487e+05   -6.80604e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11939e+02   -2.10877e+02   -1.28270e+02    3.83445e-06


DD  step 504999  vol min/aver 0.567  load imb.: force  6.4%  pme mesh/force 0.642
           Step           Time
         505000     1010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29752e+03    9.56365e+03    6.30658e+03    5.55164e+02   -1.32010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69703e+03    4.22761e+04    1.39912e+05   -8.67537e+03   -1.07912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98815e+03   -8.78519e+05    1.74642e+05   -7.03877e+05   -6.80374e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11683e+02   -2.13151e+02    1.27468e+02    3.72848e-06


DD  step 509999  vol min/aver 0.602  load imb.: force  6.8%  pme mesh/force 0.630
           Step           Time
         510000     1020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30782e+03    9.64502e+03    6.25143e+03    5.65888e+02   -1.28280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71892e+03    4.24400e+04    1.42095e+05   -8.66473e+03   -1.08082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11533e+03   -8.77633e+05    1.74831e+05   -7.02802e+05   -6.80131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.12629e+02    2.78076e+02    3.80281e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 514999  vol min/aver 0.536! load imb.: force  6.3%  pme mesh/force 0.645
           Step           Time
         515000     1030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42152e+03    9.82624e+03    6.26288e+03    6.08494e+02   -1.26351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70705e+03    4.23308e+04    1.40088e+05   -8.67201e+03   -1.07826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17481e+03   -8.76778e+05    1.74871e+05   -7.01907e+05   -6.79886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.12986e+02   -2.48313e+01    3.72634e-06


DD  step 519999  vol min/aver 0.506  load imb.: force  7.4%  pme mesh/force 0.623
           Step           Time
         520000     1040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37025e+03    9.52545e+03    6.31421e+03    6.05178e+02   -1.34981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71850e+03    4.28439e+04    1.37570e+05   -8.64699e+03   -1.07688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00886e+03   -8.77920e+05    1.75788e+05   -7.02132e+05   -6.79682e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.11760e+02   -1.18762e+02    3.70234e-06


DD  step 524999  vol min/aver 0.512  load imb.: force  6.8%  pme mesh/force 0.642
           Step           Time
         525000     1050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60217e+03    9.78889e+03    6.20523e+03    5.78386e+02   -1.25853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69344e+03    4.26938e+04    1.40060e+05   -8.65293e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03256e+03   -8.78099e+05    1.75541e+05   -7.02559e+05   -6.79392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.12051e+02   -2.90372e+00    3.66894e-06


DD  step 529999  vol min/aver 0.546  load imb.: force  7.1%  pme mesh/force 0.646
           Step           Time
         530000     1060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42360e+03    9.64056e+03    6.20446e+03    6.01526e+02   -1.28478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64948e+03    4.26783e+04    1.40546e+05   -8.64403e+03   -1.07965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18346e+03   -8.77655e+05    1.75391e+05   -7.02264e+05   -6.79156e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11615e+02    5.78095e+01    3.78836e-06


DD  step 534999  vol min/aver 0.560  load imb.: force  7.2%  pme mesh/force 0.645
           Step           Time
         535000     1070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22253e+03    9.50276e+03    6.11767e+03    5.27544e+02   -1.24202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79676e+03    4.27457e+04    1.38923e+05   -8.67647e+03   -1.07856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09360e+03   -8.78552e+05    1.75789e+05   -7.02764e+05   -6.78975e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.13205e+02    5.53467e+01    3.69109e-06


DD  step 539999  vol min/aver 0.528  load imb.: force  7.2%  pme mesh/force 0.655
           Step           Time
         540000     1080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31148e+03    9.50627e+03    6.18795e+03    6.25165e+02   -1.26883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74560e+03    4.28862e+04    1.41041e+05   -8.66738e+03   -1.08023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15314e+03   -8.77706e+05    1.76082e+05   -7.01624e+05   -6.78738e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14253e+02   -2.12759e+02    1.63425e+02    4.03489e-06


DD  step 544999  vol min/aver 0.596  load imb.: force  7.3%  pme mesh/force 0.636
           Step           Time
         545000     1090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26569e+03    9.29454e+03    6.24023e+03    5.99683e+02   -1.30280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73033e+03    4.29440e+04    1.40212e+05   -8.64638e+03   -1.07803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12576e+03   -8.76564e+05    1.74038e+05   -7.02526e+05   -6.78461e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.11730e+02   -1.12802e+01    3.75345e-06


DD  step 549999  vol min/aver 0.597  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
         550000     1100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24779e+03    9.48399e+03    6.11825e+03    5.33625e+02   -1.18810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72937e+03    4.28612e+04    1.40448e+05   -8.66823e+03   -1.07992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22860e+03   -8.78129e+05    1.76245e+05   -7.01884e+05   -6.78250e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14544e+02   -2.12801e+02    8.33436e+01    3.74801e-06


DD  step 554999  vol min/aver 0.587  load imb.: force  8.2%  pme mesh/force 0.644
           Step           Time
         555000     1110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38637e+03    9.43279e+03    6.18792e+03    5.51916e+02   -1.28904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64335e+03    4.27475e+04    1.41087e+05   -8.62891e+03   -1.07980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.26383e+03   -8.77422e+05    1.75325e+05   -7.02097e+05   -6.78044e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.10877e+02    3.36532e+01    3.75318e-06


DD  step 559999  vol min/aver 0.526  load imb.: force  6.9%  pme mesh/force 0.638
           Step           Time
         560000     1120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53403e+03    9.71576e+03    6.12442e+03    5.75046e+02   -1.37480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59859e+03    4.26098e+04    1.41085e+05   -8.67319e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02766e+03   -8.76969e+05    1.74695e+05   -7.02274e+05   -6.77803e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11777e+02   -2.13044e+02    1.63085e+02    3.65512e-06


DD  step 564999  vol min/aver 0.485  load imb.: force  7.0%  pme mesh/force 0.648
           Step           Time
         565000     1130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27220e+03    9.37811e+03    6.13355e+03    5.72606e+02   -1.24318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76207e+03    4.27785e+04    1.40338e+05   -8.65702e+03   -1.08000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10217e+03   -8.78567e+05    1.74401e+05   -7.04166e+05   -6.77600e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11253e+02   -2.12251e+02    4.59334e+01    3.81955e-06


DD  step 569999  vol min/aver 0.557  load imb.: force  7.2%  pme mesh/force 0.636
           Step           Time
         570000     1140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19036e+03    9.70853e+03    6.20820e+03    5.71375e+02   -1.26074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69806e+03    4.27209e+04    1.40146e+05   -8.65061e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05261e+03   -8.77454e+05    1.74860e+05   -7.02595e+05   -6.77346e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12071e+02   -2.11937e+02    4.83576e+01    3.59241e-06


DD  step 574999  vol min/aver 0.600  load imb.: force  6.2%  pme mesh/force 0.646
           Step           Time
         575000     1150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.18908e+03    9.66073e+03    6.29735e+03    5.21679e+02   -1.36444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64970e+03    4.23433e+04    1.41223e+05   -8.66787e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94724e+03   -8.78998e+05    1.75483e+05   -7.03515e+05   -6.77110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.12783e+02    7.17551e+01    3.95273e-06


DD  step 579999  vol min/aver 0.514  load imb.: force  8.1%  pme mesh/force 0.676
           Step           Time
         580000     1160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48523e+03    9.40239e+03    6.24724e+03    5.53481e+02   -1.36976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72967e+03    4.25029e+04    1.40745e+05   -8.66681e+03   -1.08128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24669e+03   -8.79400e+05    1.75452e+05   -7.03948e+05   -6.76896e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.12731e+02    1.28583e+01    3.61191e-06


DD  step 584999  vol min/aver 0.611  load imb.: force  9.2%  pme mesh/force 0.643
           Step           Time
         585000     1170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35428e+03    9.61591e+03    6.12364e+03    5.62776e+02   -1.35474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58288e+03    4.30268e+04    1.38733e+05   -8.62282e+03   -1.07674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17083e+03   -8.76550e+05    1.74678e+05   -7.01872e+05   -6.76678e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11747e+02   -2.10579e+02   -1.81822e+02    3.93824e-06


DD  step 589999  vol min/aver 0.579  load imb.: force  8.0%  pme mesh/force 0.648
           Step           Time
         590000     1180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.64904e+03    9.57108e+03    6.24367e+03    4.89893e+02   -1.27992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61297e+03    4.27682e+04    1.40059e+05   -8.65992e+03   -1.07901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03052e+03   -8.77529e+05    1.75833e+05   -7.01696e+05   -6.76457e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.12393e+02    1.80740e+01    3.95671e-06


DD  step 594999  vol min/aver 0.548  load imb.: force  6.3%  pme mesh/force 0.648
           Step           Time
         595000     1190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34512e+03    9.43643e+03    6.21754e+03    5.52667e+02   -1.29181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71150e+03    4.32194e+04    1.39291e+05   -8.65851e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06598e+03   -8.78600e+05    1.75776e+05   -7.02824e+05   -6.76233e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.12324e+02   -8.90631e+00    3.65233e-06


DD  step 599999  vol min/aver 0.617  load imb.: force  6.6%  pme mesh/force 0.639
           Step           Time
         600000     1200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42051e+03    9.72375e+03    6.21699e+03    5.06126e+02   -1.29909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72945e+03    4.26822e+04    1.42042e+05   -8.68190e+03   -1.08338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02062e+03   -8.80021e+05    1.76140e+05   -7.03881e+05   -6.75994e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14356e+02   -2.13471e+02    2.16273e+02    3.63637e-06


DD  step 604999  vol min/aver 0.577  load imb.: force  8.2%  pme mesh/force 0.639
           Step           Time
         605000     1210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50127e+03    9.58386e+03    6.12574e+03    5.75858e+02   -1.30197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73899e+03    4.28704e+04    1.40702e+05   -8.66388e+03   -1.08112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98700e+03   -8.78999e+05    1.75665e+05   -7.03333e+05   -6.75741e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.12587e+02    5.16488e+01    3.72838e-06


DD  step 609999  vol min/aver 0.570  load imb.: force  5.9%  pme mesh/force 0.644
           Step           Time
         610000     1220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31215e+03    9.61794e+03    6.28002e+03    4.90822e+02   -1.30965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63192e+03    4.26230e+04    1.39752e+05   -8.66604e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14401e+03   -8.78594e+05    1.74325e+05   -7.04269e+05   -6.75487e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11117e+02   -2.12693e+02   -8.55339e+01    3.49567e-06


DD  step 614999  vol min/aver 0.581  load imb.: force  6.3%  pme mesh/force 0.634
           Step           Time
         615000     1230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33421e+03    9.71338e+03    6.31334e+03    5.58648e+02   -1.29389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61729e+03    4.31764e+04    1.39566e+05   -8.62078e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20006e+03   -8.76231e+05    1.75766e+05   -7.00465e+05   -6.75293e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.10480e+02   -1.05521e+02    3.65580e-06


DD  step 619999  vol min/aver 0.596  load imb.: force  7.1%  pme mesh/force 0.634
           Step           Time
         620000     1240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31705e+03    9.75742e+03    6.26794e+03    5.55279e+02   -1.32931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72832e+03    4.28541e+04    1.40065e+05   -8.66812e+03   -1.07890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07411e+03   -8.77277e+05    1.74596e+05   -7.02681e+05   -6.75087e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11601e+02   -2.12795e+02    4.88514e+01    3.98113e-06


DD  step 624999  vol min/aver 0.539  load imb.: force  7.4%  pme mesh/force 0.648
           Step           Time
         625000     1250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57884e+03    9.65712e+03    6.38891e+03    5.76829e+02   -1.33189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70997e+03    4.29456e+04    1.38858e+05   -8.66386e+03   -1.07869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97054e+03   -8.77996e+05    1.75408e+05   -7.02588e+05   -6.74848e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.12586e+02   -5.26916e+01    3.65954e-06


DD  step 629999  vol min/aver 0.568  load imb.: force  8.6%  pme mesh/force 0.637
           Step           Time
         630000     1260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40504e+03    9.77948e+03    6.20722e+03    5.41799e+02   -1.33464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63331e+03    4.27450e+04    1.39573e+05   -8.64935e+03   -1.07938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07022e+03   -8.78407e+05    1.74743e+05   -7.03664e+05   -6.74627e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11862e+02   -2.11875e+02   -1.15056e+02    3.76695e-06


DD  step 634999  vol min/aver 0.611  load imb.: force  6.5%  pme mesh/force 0.656
           Step           Time
         635000     1270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44142e+03    9.26752e+03    6.31393e+03    5.32361e+02   -1.44564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72905e+03    4.27984e+04    1.41350e+05   -8.63817e+03   -1.08261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16618e+03   -8.80092e+05    1.74098e+05   -7.05994e+05   -6.74420e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.11329e+02    1.83980e+01    3.61375e-06


DD  step 639999  vol min/aver 0.572  load imb.: force  6.4%  pme mesh/force 0.646
           Step           Time
         640000     1280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33980e+03    9.40249e+03    6.33035e+03    5.68419e+02   -1.39167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79415e+03    4.26894e+04    1.40752e+05   -8.66958e+03   -1.08135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09710e+03   -8.79439e+05    1.75744e+05   -7.03694e+05   -6.74172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.12867e+02    1.25627e+02    3.61911e-06


DD  step 644999  vol min/aver 0.561  load imb.: force  6.8%  pme mesh/force 0.636
           Step           Time
         645000     1290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29133e+03    9.63487e+03    6.33163e+03    5.20781e+02   -1.35007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.83919e+03    4.28045e+04    1.39175e+05   -8.67085e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13347e+03   -8.77894e+05    1.75959e+05   -7.01935e+05   -6.73930e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.12929e+02    4.18258e+01    3.92204e-06


DD  step 649999  vol min/aver 0.518  load imb.: force  7.5%  pme mesh/force 0.656
           Step           Time
         650000     1300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45807e+03    9.36646e+03    6.22289e+03    4.85704e+02   -1.38201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66303e+03    4.28724e+04    1.41370e+05   -8.66127e+03   -1.08065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17567e+03   -8.78080e+05    1.75113e+05   -7.02966e+05   -6.73711e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.12459e+02    1.47396e+02    3.60921e-06


DD  step 654999  vol min/aver 0.551  load imb.: force  6.9%  pme mesh/force 0.635
           Step           Time
         655000     1310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61824e+03    9.53111e+03    6.22008e+03    5.67410e+02   -1.28804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78868e+03    4.27467e+04    1.39354e+05   -8.65606e+03   -1.07869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12189e+03   -8.77686e+05    1.76394e+05   -7.01292e+05   -6.73483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14809e+02   -2.12204e+02   -3.63924e+01    3.84587e-06


DD  step 659999  vol min/aver 0.601  load imb.: force  5.6%  pme mesh/force 0.637
           Step           Time
         660000     1320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33021e+03    9.47345e+03    6.17521e+03    5.62945e+02   -1.30177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71859e+03    4.30326e+04    1.41521e+05   -8.66400e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15330e+03   -8.76836e+05    1.75755e+05   -7.01081e+05   -6.73260e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.12593e+02    2.37647e+02    3.75009e-06


DD  step 664999  vol min/aver 0.574  load imb.: force  7.3%  pme mesh/force 0.641
           Step           Time
         665000     1330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43412e+03    9.65552e+03    6.19263e+03    5.81426e+02   -1.42285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77214e+03    4.27606e+04    1.39088e+05   -8.64052e+03   -1.07700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13956e+03   -8.76434e+05    1.75117e+05   -7.01318e+05   -6.73014e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.11444e+02   -1.69592e+01    3.62601e-06


DD  step 669999  vol min/aver 0.605  load imb.: force  7.8%  pme mesh/force 0.638
           Step           Time
         670000     1340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27924e+03    9.58890e+03    6.16709e+03    5.82424e+02   -1.35297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74587e+03    4.29614e+04    1.39216e+05   -8.64892e+03   -1.07931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00362e+03   -8.78766e+05    1.75635e+05   -7.03131e+05   -6.72806e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11855e+02   -9.63547e+01    3.63630e-06


DD  step 674999  vol min/aver 0.547  load imb.: force  7.6%  pme mesh/force 0.667
           Step           Time
         675000     1350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36977e+03    9.58093e+03    6.12383e+03    5.88359e+02   -1.33766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68067e+03    4.24468e+04    1.40530e+05   -8.65340e+03   -1.07838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03330e+03   -8.77013e+05    1.76504e+05   -7.00509e+05   -6.72560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15006e+02   -2.12074e+02    1.41200e+02    3.67179e-06


DD  step 679999  vol min/aver 0.667  load imb.: force  7.1%  pme mesh/force 0.631
           Step           Time
         680000     1360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41793e+03    9.54217e+03    6.18345e+03    6.04575e+02   -1.37751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69286e+03    4.26032e+04    1.39486e+05   -8.66235e+03   -1.07977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08879e+03   -8.79189e+05    1.75665e+05   -7.03524e+05   -6.72330e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.12512e+02   -4.97682e+01    3.67125e-06


DD  step 684999  vol min/aver 0.555  load imb.: force  8.0%  pme mesh/force 0.642
           Step           Time
         685000     1370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35420e+03    9.53298e+03    6.21162e+03    6.00840e+02   -1.27066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71448e+03    4.24667e+04    1.42158e+05   -8.66298e+03   -1.07999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01612e+03   -8.76874e+05    1.75946e+05   -7.00928e+05   -6.72101e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14010e+02   -2.12543e+02    2.50818e+02    3.74067e-06


DD  step 689999  vol min/aver 0.587  load imb.: force  6.8%  pme mesh/force 0.640
           Step           Time
         690000     1380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27004e+03    9.45363e+03    6.28549e+03    5.49382e+02   -1.36269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68012e+03    4.27872e+04    1.40972e+05   -8.64791e+03   -1.08168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05170e+03   -8.79642e+05    1.75603e+05   -7.04038e+05   -6.71886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11805e+02    4.88538e+01    3.85419e-06


DD  step 694999  vol min/aver 0.611  load imb.: force 12.0%  pme mesh/force 0.684
           Step           Time
         695000     1390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49951e+03    9.74693e+03    6.25097e+03    5.52981e+02   -1.36636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67037e+03    4.20863e+04    1.38399e+05   -8.64591e+03   -1.07765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03967e+03   -8.78415e+05    1.75555e+05   -7.02859e+05   -6.71653e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11707e+02   -1.85138e+02    3.65931e-06


DD  step 699999  vol min/aver 0.558  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
         700000     1400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35749e+03    9.46209e+03    6.33299e+03    5.45285e+02   -1.35540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70053e+03    4.30281e+04    1.41840e+05   -8.67873e+03   -1.08302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98031e+03   -8.79805e+05    1.76208e+05   -7.03597e+05   -6.71406e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14477e+02   -2.13315e+02    2.30241e+02    3.86212e-06


DD  step 704999  vol min/aver 0.527  load imb.: force  7.8%  pme mesh/force 0.633
           Step           Time
         705000     1410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40769e+03    9.46332e+03    6.27367e+03    6.04804e+02   -1.31440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70202e+03    4.24218e+04    1.40707e+05   -8.64760e+03   -1.08136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.30362e+03   -8.79442e+05    1.75535e+05   -7.03907e+05   -6.71166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.11790e+02   -1.02250e+02    3.84777e-06


DD  step 709999  vol min/aver 0.576  load imb.: force  6.5%  pme mesh/force 0.639
           Step           Time
         710000     1420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47607e+03    9.50706e+03    6.15885e+03    5.70482e+02   -1.34534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68818e+03    4.31130e+04    1.40029e+05   -8.67395e+03   -1.08010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07518e+03   -8.78504e+05    1.75361e+05   -7.03144e+05   -6.70933e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.13081e+02   -3.59642e+01    3.68027e-06


DD  step 714999  vol min/aver 0.570  load imb.: force  7.7%  pme mesh/force 0.651
           Step           Time
         715000     1430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42513e+03    9.59182e+03    6.17041e+03    5.89068e+02   -1.36496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62745e+03    4.27031e+04    1.39250e+05   -8.66271e+03   -1.07961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13086e+03   -8.79148e+05    1.76381e+05   -7.02767e+05   -6.70724e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14786e+02   -2.12530e+02   -9.90893e+01    3.76776e-06


DD  step 719999  vol min/aver 0.601  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
         720000     1440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49550e+03    9.30576e+03    6.38158e+03    5.83663e+02   -1.31619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70365e+03    4.26265e+04    1.40188e+05   -8.68010e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95347e+03   -8.79561e+05    1.75858e+05   -7.03703e+05   -6.70514e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.13383e+02    9.58661e+00    3.78110e-06


DD  step 724999  vol min/aver 0.563  load imb.: force  7.8%  pme mesh/force 0.649
           Step           Time
         725000     1450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61332e+03    9.18952e+03    6.20896e+03    5.74997e+02   -1.28981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58397e+03    4.29913e+04    1.40583e+05   -8.63403e+03   -1.08081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09824e+03   -8.78890e+05    1.75552e+05   -7.03338e+05   -6.70239e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.11126e+02   -9.61008e+01    3.70937e-06


DD  step 729999  vol min/aver 0.565  load imb.: force  7.1%  pme mesh/force 0.626
           Step           Time
         730000     1460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56387e+03    9.79054e+03    6.06434e+03    5.35066e+02   -1.32623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63360e+03    4.28439e+04    1.39614e+05   -8.66514e+03   -1.07922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01139e+03   -8.78151e+05    1.74694e+05   -7.03457e+05   -6.70004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11775e+02   -2.12649e+02   -6.90618e+01    3.87444e-06


DD  step 734999  vol min/aver 0.567  load imb.: force  6.4%  pme mesh/force 0.636
           Step           Time
         735000     1470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.59435e+03    9.78419e+03    6.17651e+03    5.52539e+02   -1.32613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64516e+03    4.24368e+04    1.40980e+05   -8.63315e+03   -1.07957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93745e+03   -8.77423e+05    1.74611e+05   -7.02812e+05   -6.69769e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11627e+02   -2.11084e+02   -7.85722e+01    3.57404e-06


DD  step 739999  vol min/aver 0.441  load imb.: force  6.9%  pme mesh/force 0.641
           Step           Time
         740000     1480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28437e+03    9.50301e+03    6.29070e+03    5.23436e+02   -1.35339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75553e+03    4.27580e+04    1.38848e+05   -8.65038e+03   -1.07991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02941e+03   -8.79919e+05    1.75569e+05   -7.04350e+05   -6.69577e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11926e+02   -1.72239e+02    3.54095e-06


DD  step 744999  vol min/aver 0.570  load imb.: force  6.8%  pme mesh/force 0.628
           Step           Time
         745000     1490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38365e+03    9.60715e+03    6.33585e+03    6.07619e+02   -1.34986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62539e+03    4.25781e+04    1.39830e+05   -8.64071e+03   -1.07829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17793e+03   -8.77139e+05    1.76342e+05   -7.00797e+05   -6.69323e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14717e+02   -2.11453e+02   -2.07979e+00    3.67209e-06


DD  step 749999  vol min/aver 0.595  load imb.: force  8.8%  pme mesh/force 0.640
           Step           Time
         750000     1500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57806e+03    9.23697e+03    6.16914e+03    6.08646e+02   -1.30126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72704e+03    4.27052e+04    1.39374e+05   -8.64199e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95049e+03   -8.79063e+05    1.76184e+05   -7.02879e+05   -6.69094e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14435e+02   -2.11515e+02   -1.16366e+02    3.70292e-06


DD  step 754999  vol min/aver 0.546  load imb.: force  6.1%  pme mesh/force 0.650
           Step           Time
         755000     1510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41938e+03    9.47548e+03    6.15216e+03    5.62520e+02   -1.35889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69760e+03    4.27238e+04    1.38765e+05   -8.65903e+03   -1.07885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10908e+03   -8.78958e+05    1.75885e+05   -7.03074e+05   -6.68866e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13901e+02   -2.12349e+02   -1.23967e+02    3.60952e-06


DD  step 759999  vol min/aver 0.538  load imb.: force  7.7%  pme mesh/force 0.648
           Step           Time
         760000     1520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45496e+03    9.42206e+03    6.27618e+03    5.99442e+02   -1.37125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61236e+03    4.25723e+04    1.40140e+05   -8.67482e+03   -1.08067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01544e+03   -8.79618e+05    1.75581e+05   -7.04038e+05   -6.68614e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.13124e+02    7.74799e+00    3.61976e-06


DD  step 764999  vol min/aver 0.549  load imb.: force  8.2%  pme mesh/force 0.652
           Step           Time
         765000     1530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40612e+03    9.56306e+03    6.18052e+03    5.66837e+02   -1.34887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76313e+03    4.23809e+04    1.39202e+05   -8.63754e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12683e+03   -8.77705e+05    1.74554e+05   -7.03151e+05   -6.68426e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.11298e+02   -1.17684e+02    3.63244e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 769999  vol min/aver 0.522! load imb.: force  7.9%  pme mesh/force 0.637
           Step           Time
         770000     1540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44470e+03    9.42607e+03    6.35646e+03    5.89942e+02   -1.48547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65207e+03    4.20941e+04    1.41020e+05   -8.64729e+03   -1.08196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03419e+03   -8.80472e+05    1.75180e+05   -7.05292e+05   -6.68203e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11775e+02    4.95261e+01    3.62814e-06


DD  step 774999  vol min/aver 0.508  load imb.: force  9.0%  pme mesh/force 0.642
           Step           Time
         775000     1550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47783e+03    9.39136e+03    6.27386e+03    5.38733e+02   -1.37596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66657e+03    4.22507e+04    1.39757e+05   -8.64338e+03   -1.08009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13186e+03   -8.79624e+05    1.73540e+05   -7.06084e+05   -6.67982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.11584e+02   -9.26774e+01    3.74077e-06


DD  step 779999  vol min/aver 0.532  load imb.: force  7.3%  pme mesh/force 0.638
           Step           Time
         780000     1560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51832e+03    9.44182e+03    6.30076e+03    5.85939e+02   -1.36019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74114e+03    4.27129e+04    1.39808e+05   -8.64039e+03   -1.07882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14536e+03   -8.77565e+05    1.75776e+05   -7.01789e+05   -6.67779e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.11437e+02    1.80409e+01    3.66056e-06


DD  step 784999  vol min/aver 0.522  load imb.: force  6.5%  pme mesh/force 0.646
           Step           Time
         785000     1570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30867e+03    9.77362e+03    6.20891e+03    6.26859e+02   -1.41034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59226e+03    4.25139e+04    1.41839e+05   -8.66844e+03   -1.08253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05574e+03   -8.79695e+05    1.74901e+05   -7.04794e+05   -6.67553e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.12810e+02    4.48568e+01    3.55315e-06


DD  step 789999  vol min/aver 0.555  load imb.: force  7.4%  pme mesh/force 0.643
           Step           Time
         790000     1580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47281e+03    9.58972e+03    6.29312e+03    5.55681e+02   -1.40886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66492e+03    4.23889e+04    1.39231e+05   -8.62414e+03   -1.07719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17081e+03   -8.76858e+05    1.76178e+05   -7.00681e+05   -6.67310e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14423e+02   -2.10644e+02   -1.14301e+02    3.60464e-06


DD  step 794999  vol min/aver 0.591  load imb.: force  6.9%  pme mesh/force 0.646
           Step           Time
         795000     1590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41656e+03    9.42650e+03    6.32296e+03    5.66462e+02   -1.43664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64821e+03    4.19876e+04    1.40913e+05   -8.65272e+03   -1.08053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04475e+03   -8.79293e+05    1.74736e+05   -7.04557e+05   -6.67072e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.12041e+02    1.00657e+01    3.42149e-06


DD  step 799999  vol min/aver 0.600  load imb.: force  6.4%  pme mesh/force 0.640
           Step           Time
         800000     1600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33030e+03    9.56107e+03    6.25302e+03    5.83640e+02   -1.43888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73488e+03    4.20669e+04    1.39707e+05   -8.66639e+03   -1.07889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04143e+03   -8.78714e+05    1.75673e+05   -7.03041e+05   -6.66859e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.12710e+02    1.22914e+02    3.37901e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 804999  vol min/aver 0.620! load imb.: force  9.4%  pme mesh/force 0.664
           Step           Time
         805000     1610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33452e+03    9.52818e+03    6.14502e+03    6.47838e+02   -1.35776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71350e+03    4.24217e+04    1.38966e+05   -8.64813e+03   -1.07856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08968e+03   -8.78722e+05    1.74999e+05   -7.03723e+05   -6.66643e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12320e+02   -2.11816e+02   -1.78049e+02    3.65783e-06


DD  step 809999  vol min/aver 0.604  load imb.: force  8.2%  pme mesh/force 0.627
           Step           Time
         810000     1620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42748e+03    9.50005e+03    6.12477e+03    5.62085e+02   -1.38709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65894e+03    4.23506e+04    1.41911e+05   -8.67046e+03   -1.08081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03714e+03   -8.78292e+05    1.75724e+05   -7.02567e+05   -6.66424e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.12910e+02    1.33993e+02    3.90841e-06


DD  step 814999  vol min/aver 0.617  load imb.: force  7.1%  pme mesh/force 0.645
           Step           Time
         815000     1630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31935e+03    9.39751e+03    6.28295e+03    5.77441e+02   -1.48147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65145e+03    4.21718e+04    1.41106e+05   -8.67905e+03   -1.08147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98156e+03   -8.80142e+05    1.76693e+05   -7.03449e+05   -6.66257e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15343e+02   -2.13332e+02    6.44484e+01    3.60676e-06


DD  step 819999  vol min/aver 0.633  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
         820000     1640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.58242e+03    9.47126e+03    6.21384e+03    5.88072e+02   -1.45149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64346e+03    4.22972e+04    1.38206e+05   -8.62959e+03   -1.07770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05658e+03   -8.78721e+05    1.75214e+05   -7.03507e+05   -6.65989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.10910e+02   -2.41863e+02    3.64440e-06


DD  step 824999  vol min/aver 0.552  load imb.: force 10.1%  pme mesh/force 0.510
           Step           Time
         825000     1650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21449e+03    9.30822e+03    6.24455e+03    5.69583e+02   -1.37129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74281e+03    4.28020e+04    1.41028e+05   -8.65018e+03   -1.08200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14681e+03   -8.79964e+05    1.75313e+05   -7.04651e+05   -6.65774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11916e+02    5.88955e+01    3.64563e-06


DD  step 829999  vol min/aver 0.624  load imb.: force  5.6%  pme mesh/force 0.645
           Step           Time
         830000     1660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40792e+03    9.53142e+03    6.23300e+03    5.64609e+02   -1.40472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66974e+03    4.23140e+04    1.40295e+05   -8.65983e+03   -1.08110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95914e+03   -8.80186e+05    1.75776e+05   -7.04410e+05   -6.65516e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13707e+02   -2.12388e+02   -6.50239e+01    3.36469e-06


DD  step 834999  vol min/aver 0.587  load imb.: force  6.6%  pme mesh/force 0.646
           Step           Time
         835000     1670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24202e+03    9.70185e+03    6.20133e+03    5.34444e+02   -1.41839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71517e+03    4.25012e+04    1.39610e+05   -8.65426e+03   -1.07835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02260e+03   -8.77896e+05    1.75795e+05   -7.02101e+05   -6.65313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.12116e+02   -5.87853e+01    3.84138e-06


DD  step 839999  vol min/aver 0.614  load imb.: force  6.8%  pme mesh/force 0.643
           Step           Time
         840000     1680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44072e+03    9.43841e+03    6.32931e+03    6.15681e+02   -1.42335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67221e+03    4.23055e+04    1.39582e+05   -8.66046e+03   -1.07798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18112e+03   -8.77502e+05    1.76368e+05   -7.01134e+05   -6.65087e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14764e+02   -2.12420e+02   -6.81468e+00    3.71585e-06


DD  step 844999  vol min/aver 0.592  load imb.: force  8.5%  pme mesh/force 0.650
           Step           Time
         845000     1690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27660e+03    9.72390e+03    6.24088e+03    5.83854e+02   -1.42478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71477e+03    4.26677e+04    1.40035e+05   -8.66127e+03   -1.07935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08106e+03   -8.78110e+05    1.75619e+05   -7.02491e+05   -6.64834e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.12459e+02   -9.38182e+01    3.75430e-06


DD  step 849999  vol min/aver 0.596  load imb.: force  6.5%  pme mesh/force 0.645
           Step           Time
         850000     1700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39543e+03    9.57744e+03    6.43993e+03    5.64689e+02   -1.40426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73637e+03    4.23922e+04    1.40221e+05   -8.66023e+03   -1.07864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14367e+03   -8.77234e+05    1.75252e+05   -7.01982e+05   -6.64610e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.12408e+02    6.15335e+01    3.70281e-06


DD  step 854999  vol min/aver 0.542  load imb.: force  6.6%  pme mesh/force 0.625
           Step           Time
         855000     1710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39727e+03    9.72865e+03    6.17012e+03    4.90587e+02   -1.28702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65756e+03    4.21580e+04    1.40701e+05   -8.66513e+03   -1.08075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04097e+03   -8.79362e+05    1.75250e+05   -7.04112e+05   -6.64395e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.12648e+02    3.51382e+01    3.69077e-06


DD  step 859999  vol min/aver 0.591  load imb.: force  6.3%  pme mesh/force 0.637
           Step           Time
         860000     1720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32963e+03    9.47686e+03    6.34357e+03    5.49024e+02   -1.37141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80160e+03    4.22976e+04    1.39116e+05   -8.70211e+03   -1.07823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92457e+03   -8.78463e+05    1.75385e+05   -7.03078e+05   -6.64181e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.14465e+02    1.74759e-01    3.52790e-06


DD  step 864999  vol min/aver 0.596  load imb.: force  6.9%  pme mesh/force 0.633
           Step           Time
         865000     1730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45884e+03    9.59808e+03    6.31746e+03    6.06696e+02   -1.41330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70709e+03    4.24584e+04    1.38840e+05   -8.65361e+03   -1.07587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22422e+03   -8.75726e+05    1.75446e+05   -7.00281e+05   -6.63959e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.12084e+02   -2.33656e+01    3.82943e-06


DD  step 869999  vol min/aver 0.568  load imb.: force  7.3%  pme mesh/force 0.638
           Step           Time
         870000     1740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45307e+03    9.55856e+03    6.41427e+03    5.46261e+02   -1.46097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67610e+03    4.24203e+04    1.41064e+05   -8.65651e+03   -1.08211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13962e+03   -8.79960e+05    1.75842e+05   -7.04118e+05   -6.63736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.12226e+02    5.35125e+01    3.56570e-06


DD  step 874999  vol min/aver 0.619  load imb.: force  8.0%  pme mesh/force 0.640
           Step           Time
         875000     1750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42858e+03    9.84624e+03    6.22210e+03    5.76212e+02   -1.40290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73681e+03    4.21767e+04    1.39163e+05   -8.67125e+03   -1.07757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14159e+03   -8.77350e+05    1.75461e+05   -7.01888e+05   -6.63500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.12948e+02    9.43626e+00    3.86471e-06


DD  step 879999  vol min/aver 0.560  load imb.: force  5.1%  pme mesh/force 0.634
           Step           Time
         880000     1760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.62535e+03    9.68492e+03    6.22383e+03    5.57566e+02   -1.40198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64548e+03    4.22456e+04    1.41643e+05   -8.64916e+03   -1.08250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04926e+03   -8.79879e+05    1.73895e+05   -7.05984e+05   -6.63275e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.11866e+02   -3.72322e+01    3.52718e-06

Writing checkpoint, step 883250 at Fri Jun 23 22:33:05 2023



DD  step 884999  vol min/aver 0.638  load imb.: force  7.3%  pme mesh/force 0.638
           Step           Time
         885000     1770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44658e+03    9.57184e+03    6.16699e+03    5.92231e+02   -1.34189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64537e+03    4.22302e+04    1.39286e+05   -8.67152e+03   -1.07804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03056e+03   -8.78087e+05    1.74830e+05   -7.03258e+05   -6.63051e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12018e+02   -2.12962e+02   -2.55663e+01    3.54806e-06


DD  step 889999  vol min/aver 0.557  load imb.: force  5.8%  pme mesh/force 0.642
           Step           Time
         890000     1780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24689e+03    9.48580e+03    6.26885e+03    5.68266e+02   -1.33981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71442e+03    4.27068e+04    1.39262e+05   -8.64889e+03   -1.07785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97918e+03   -8.77604e+05    1.76654e+05   -7.00950e+05   -6.62858e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15274e+02   -2.11853e+02    1.51128e+01    3.63169e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 894999  vol min/aver 0.611! load imb.: force  9.6%  pme mesh/force 0.651
           Step           Time
         895000     1790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38075e+03    9.58404e+03    6.17925e+03    5.25664e+02   -1.37987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67860e+03    4.26327e+04    1.39273e+05   -8.66046e+03   -1.07714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07722e+03   -8.76845e+05    1.75936e+05   -7.00909e+05   -6.62602e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13992e+02   -2.12419e+02    1.72099e+00    3.69192e-06


DD  step 899999  vol min/aver 0.647  load imb.: force  8.5%  pme mesh/force 0.673
           Step           Time
         900000     1800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52158e+03    9.67316e+03    6.31945e+03    5.71325e+02   -1.36697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66796e+03    4.19790e+04    1.39402e+05   -8.64604e+03   -1.07754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16080e+03   -8.77255e+05    1.75372e+05   -7.01883e+05   -6.62356e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11714e+02   -1.81956e+02    3.68752e-06


DD  step 904999  vol min/aver 0.564  load imb.: force  7.7%  pme mesh/force 0.646
           Step           Time
         905000     1810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35349e+03    9.53949e+03    6.26422e+03    6.09778e+02   -1.36112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81524e+03    4.23708e+04    1.39290e+05   -8.66265e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13626e+03   -8.77557e+05    1.75594e+05   -7.01963e+05   -6.62146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.12527e+02    7.03610e+01    3.39923e-06


DD  step 909999  vol min/aver 0.569  load imb.: force  6.7%  pme mesh/force 0.640
           Step           Time
         910000     1820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42570e+03    9.60325e+03    6.31087e+03    5.46933e+02   -1.44261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70383e+03    4.25382e+04    1.40030e+05   -8.65262e+03   -1.07983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96668e+03   -8.78797e+05    1.74191e+05   -7.04607e+05   -6.61890e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10877e+02   -2.12036e+02   -8.37396e+01    3.61136e-06


DD  step 914999  vol min/aver 0.640  load imb.: force  8.3%  pme mesh/force 0.630
           Step           Time
         915000     1830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30140e+03    9.56551e+03    6.19325e+03    4.99720e+02   -1.40328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76406e+03    4.23640e+04    1.41030e+05   -8.62101e+03   -1.07970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97569e+03   -8.78034e+05    1.74357e+05   -7.03677e+05   -6.61695e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11174e+02   -2.10491e+02    7.43888e+01    3.77045e-06


DD  step 919999  vol min/aver 0.588  load imb.: force  6.0%  pme mesh/force 0.634
           Step           Time
         920000     1840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33409e+03    9.35037e+03    6.31446e+03    5.45453e+02   -1.40865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76932e+03    4.21976e+04    1.40363e+05   -8.66149e+03   -1.07980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97906e+03   -8.79015e+05    1.74488e+05   -7.04527e+05   -6.61499e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11408e+02   -2.12470e+02    8.36240e+01    3.50468e-06


DD  step 924999  vol min/aver 0.613  load imb.: force  6.9%  pme mesh/force 0.637
           Step           Time
         925000     1850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50543e+03    9.59449e+03    6.32681e+03    5.42055e+02   -1.38567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77464e+03    4.22803e+04    1.41561e+05   -8.64366e+03   -1.08021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03237e+03   -8.77625e+05    1.76301e+05   -7.01324e+05   -6.61242e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14643e+02   -2.11597e+02    7.78348e+01    3.65770e-06


DD  step 929999  vol min/aver 0.552  load imb.: force  6.8%  pme mesh/force 0.626
           Step           Time
         930000     1860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49742e+03    9.42836e+03    6.42218e+03    5.75959e+02   -1.32291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.56721e+03    4.24600e+04    1.38650e+05   -8.65287e+03   -1.07786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02835e+03   -8.78210e+05    1.76948e+05   -7.01262e+05   -6.61052e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15797e+02   -2.12048e+02   -1.75802e+02    3.57061e-06


DD  step 934999  vol min/aver 0.496  load imb.: force  6.7%  pme mesh/force 0.644
           Step           Time
         935000     1870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48132e+03    9.41428e+03    6.26875e+03    5.97530e+02   -1.35581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67621e+03    4.24060e+04    1.39417e+05   -8.65074e+03   -1.07792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96178e+03   -8.77700e+05    1.74915e+05   -7.02785e+05   -6.60805e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.11944e+02   -2.01779e+02    3.68194e-06


DD  step 939999  vol min/aver 0.507  load imb.: force  7.8%  pme mesh/force 0.640
           Step           Time
         940000     1880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43916e+03    9.45489e+03    6.18587e+03    5.38180e+02   -1.30660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67777e+03    4.25462e+04    1.38365e+05   -8.64894e+03   -1.07776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02073e+03   -8.78483e+05    1.75557e+05   -7.02926e+05   -6.60612e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11855e+02   -1.39792e+02    3.59649e-06


DD  step 944999  vol min/aver 0.576  load imb.: force  6.4%  pme mesh/force 0.654
           Step           Time
         945000     1890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43816e+03    9.67813e+03    6.27513e+03    5.98167e+02   -1.40341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68397e+03    4.21169e+04    1.40461e+05   -8.63579e+03   -1.07878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12232e+03   -8.77450e+05    1.75920e+05   -7.01530e+05   -6.60355e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13964e+02   -2.11213e+02    3.40552e+01    3.51202e-06


DD  step 949999  vol min/aver 0.557  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
         950000     1900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40734e+03    9.58295e+03    6.26003e+03    5.22233e+02   -1.35247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74034e+03    4.25782e+04    1.39420e+05   -8.68080e+03   -1.07741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01013e+03   -8.76924e+05    1.76554e+05   -7.00370e+05   -6.60129e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15095e+02   -2.13417e+02    9.54338e+01    3.95061e-06


DD  step 954999  vol min/aver 0.612  load imb.: force  5.8%  pme mesh/force 0.639
           Step           Time
         955000     1910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37520e+03    9.28476e+03    6.31324e+03    5.66028e+02   -1.42195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68933e+03    4.19388e+04    1.37815e+05   -8.64826e+03   -1.07723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07009e+03   -8.79245e+05    1.75699e+05   -7.03546e+05   -6.59919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.11822e+02   -2.54360e+02    3.78902e-06


DD  step 959999  vol min/aver 0.536  load imb.: force  6.4%  pme mesh/force 0.640
           Step           Time
         960000     1920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36467e+03    9.58501e+03    6.23269e+03    5.83679e+02   -1.39905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62979e+03    4.25280e+04    1.40811e+05   -8.67326e+03   -1.08049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04796e+03   -8.78781e+05    1.75477e+05   -7.03304e+05   -6.59681e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.13047e+02    1.07137e+02    3.51587e-06


DD  step 964999  vol min/aver 0.613  load imb.: force  7.8%  pme mesh/force 0.656
           Step           Time
         965000     1930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43548e+03    9.70205e+03    6.18898e+03    5.24415e+02   -1.37468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76914e+03    4.21491e+04    1.38547e+05   -8.65474e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02243e+03   -8.78492e+05    1.76390e+05   -7.02102e+05   -6.59453e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14802e+02   -2.12139e+02   -6.56423e+01    3.38917e-06


DD  step 969999  vol min/aver 0.571  load imb.: force  7.9%  pme mesh/force 0.642
           Step           Time
         970000     1940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39856e+03    9.75537e+03    6.30908e+03    5.52243e+02   -1.41697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63786e+03    4.26122e+04    1.39300e+05   -8.62318e+03   -1.07683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.27678e+03   -8.76025e+05    1.75369e+05   -7.00656e+05   -6.59222e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10597e+02   -1.01814e+02    3.49436e-06


DD  step 974999  vol min/aver 0.608  load imb.: force  7.2%  pme mesh/force 0.627
           Step           Time
         975000     1950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40993e+03    9.50646e+03    6.37008e+03    6.24235e+02   -1.31233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67706e+03    4.22419e+04    1.39922e+05   -8.63716e+03   -1.08000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06085e+03   -8.79140e+05    1.75276e+05   -7.03864e+05   -6.59017e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11279e+02   -1.40326e+02    3.46078e-06


DD  step 979999  vol min/aver 0.573  load imb.: force  6.4%  pme mesh/force 0.634
           Step           Time
         980000     1960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28290e+03    9.55296e+03    6.37928e+03    5.70980e+02   -1.37768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69263e+03    4.24510e+04    1.42158e+05   -8.67152e+03   -1.08257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.86099e+03   -8.79670e+05    1.74758e+05   -7.04912e+05   -6.58803e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11890e+02   -2.12962e+02    1.48966e+02    3.54765e-06


DD  step 984999  vol min/aver 0.593  load imb.: force  5.7%  pme mesh/force 0.629
           Step           Time
         985000     1970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35150e+03    9.64109e+03    6.36928e+03    5.30984e+02   -1.46631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66062e+03    4.20313e+04    1.40539e+05   -8.68641e+03   -1.08021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00514e+03   -8.79238e+05    1.75215e+05   -7.04024e+05   -6.58588e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.13693e+02    5.83259e+01    3.45158e-06


DD  step 989999  vol min/aver 0.603  load imb.: force  6.4%  pme mesh/force 0.647
           Step           Time
         990000     1980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27935e+03    9.77787e+03    6.28484e+03    6.02622e+02   -1.39428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76113e+03    4.23278e+04    1.39383e+05   -8.64825e+03   -1.07846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05884e+03   -8.78030e+05    1.76229e+05   -7.01802e+05   -6.58367e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14514e+02   -2.11822e+02   -9.37787e+01    3.77872e-06


DD  step 994999  vol min/aver 0.522  load imb.: force  6.4%  pme mesh/force 0.639
           Step           Time
         995000     1990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40925e+03    9.39655e+03    6.34635e+03    6.05576e+02   -1.34882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75551e+03    4.21429e+04    1.40851e+05   -8.65947e+03   -1.08076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15368e+03   -8.79106e+05    1.74849e+05   -7.04257e+05   -6.58151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.12371e+02    3.35787e+01    3.49037e-06


DD  step 999999  vol min/aver 0.559  load imb.: force  7.6%  pme mesh/force 0.641
           Step           Time
        1000000     2000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.81198e+03    9.61099e+03    6.42005e+03    5.83309e+02   -1.42157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71773e+03    4.18184e+04    1.39545e+05   -8.65089e+03   -1.07795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99096e+03   -8.77524e+05    1.75035e+05   -7.02489e+05   -6.57913e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.11951e+02   -3.32670e+01    3.38192e-06


DD  step 1004999  vol min/aver 0.576  load imb.: force  8.1%  pme mesh/force 0.623
           Step           Time
        1005000     2010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.55663e+03    9.29170e+03    6.27792e+03    6.38139e+02   -1.41272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64226e+03    4.19900e+04    1.39893e+05   -8.65229e+03   -1.07887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13725e+03   -8.78508e+05    1.74389e+05   -7.04118e+05   -6.57709e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11231e+02   -2.12019e+02   -8.20674e+01    3.55529e-06


DD  step 1009999  vol min/aver 0.633  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
        1010000     2020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35576e+03    9.50907e+03    6.38211e+03    5.79386e+02   -1.32215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63863e+03    4.20778e+04    1.39334e+05   -8.66024e+03   -1.07840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25434e+03   -8.78249e+05    1.76322e+05   -7.01928e+05   -6.57495e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14680e+02   -2.12409e+02   -6.58779e+01    3.63579e-06


DD  step 1014999  vol min/aver 0.574  load imb.: force  6.9%  pme mesh/force 0.625
           Step           Time
        1015000     2030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.20016e+03    9.29062e+03    6.33830e+03    5.89993e+02   -1.34326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.57048e+03    4.20790e+04    1.41223e+05   -8.66055e+03   -1.07988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07331e+03   -8.78520e+05    1.73759e+05   -7.04761e+05   -6.57251e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.12424e+02    6.89105e+01    3.50632e-06


DD  step 1019999  vol min/aver 0.551  load imb.: force  7.4%  pme mesh/force 0.647
           Step           Time
        1020000     2040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43601e+03    9.46807e+03    6.35713e+03    5.22294e+02   -1.41999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66671e+03    4.22811e+04    1.39424e+05   -8.65116e+03   -1.07869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02900e+03   -8.78572e+05    1.74823e+05   -7.03749e+05   -6.57031e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.11964e+02   -1.13967e+02    3.59173e-06


DD  step 1024999  vol min/aver 0.532  load imb.: force  8.7%  pme mesh/force 0.644
           Step           Time
        1025000     2050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43822e+03    9.66217e+03    6.19569e+03    6.11841e+02   -1.33516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67857e+03    4.24870e+04    1.41659e+05   -8.64444e+03   -1.08074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03520e+03   -8.77955e+05    1.76052e+05   -7.01903e+05   -6.56799e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14199e+02   -2.11635e+02    1.03915e+02    3.86454e-06


DD  step 1029999  vol min/aver 0.532  load imb.: force  8.1%  pme mesh/force 0.641
           Step           Time
        1030000     2060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46025e+03    9.61266e+03    6.34730e+03    5.62545e+02   -1.35053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66859e+03    4.21197e+04    1.39790e+05   -8.62288e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08132e+03   -8.77131e+05    1.76427e+05   -7.00704e+05   -6.56595e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14868e+02   -2.10582e+02   -3.55187e+01    3.81324e-06


DD  step 1034999  vol min/aver 0.489  load imb.: force  8.8%  pme mesh/force 0.633
           Step           Time
        1035000     2070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38337e+03    9.53806e+03    6.31527e+03    5.22643e+02   -1.33101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.55831e+03    4.23861e+04    1.39545e+05   -8.64137e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10154e+03   -8.78217e+05    1.76772e+05   -7.01445e+05   -6.56378e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15484e+02   -2.11485e+02   -6.70566e+01    3.68946e-06


DD  step 1039999  vol min/aver 0.592  load imb.: force  7.9%  pme mesh/force 0.646
           Step           Time
        1040000     2080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43758e+03    9.31379e+03    6.26068e+03    6.36236e+02   -1.34332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69517e+03    4.25162e+04    1.40872e+05   -8.63692e+03   -1.08053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12712e+03   -8.78650e+05    1.75878e+05   -7.02772e+05   -6.56141e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.11268e+02    5.20018e+00    3.78050e-06


DD  step 1044999  vol min/aver 0.472  load imb.: force  6.4%  pme mesh/force 0.647
           Step           Time
        1045000     2090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22443e+03    9.38516e+03    6.30393e+03    6.06451e+02   -1.41576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71295e+03    4.25147e+04    1.41271e+05   -8.63576e+03   -1.08126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16302e+03   -8.79129e+05    1.74107e+05   -7.05022e+05   -6.55898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.11211e+02    3.94209e+01    3.53717e-06


DD  step 1049999  vol min/aver 0.521  load imb.: force  7.7%  pme mesh/force 0.629
           Step           Time
        1050000     2100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53017e+03    9.42823e+03    6.11862e+03    4.54345e+02   -1.33797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68412e+03    4.20457e+04    1.40045e+05   -8.64937e+03   -1.08033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94576e+03   -8.80066e+05    1.75549e+05   -7.04517e+05   -6.55651e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11876e+02   -8.62995e+01    3.61888e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1054999  vol min/aver 0.594! load imb.: force  7.7%  pme mesh/force 0.637
           Step           Time
        1055000     2110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36645e+03    9.45429e+03    6.36619e+03    5.63079e+02   -1.39239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67843e+03    4.24498e+04    1.41233e+05   -8.64149e+03   -1.08071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21207e+03   -8.78424e+05    1.75485e+05   -7.02939e+05   -6.55457e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11491e+02    1.66806e+01    3.40286e-06


DD  step 1059999  vol min/aver 0.489  load imb.: force  9.9%  pme mesh/force 0.677
           Step           Time
        1060000     2120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41899e+03    9.77280e+03    6.43461e+03    5.68629e+02   -1.37789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70342e+03    4.22165e+04    1.39834e+05   -8.65433e+03   -1.07699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03146e+03   -8.76039e+05    1.76254e+05   -6.99785e+05   -6.55218e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14560e+02   -2.12119e+02    1.39455e+02    3.68836e-06


DD  step 1064999  vol min/aver 0.506  load imb.: force  8.4%  pme mesh/force 0.651
           Step           Time
        1065000     2130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46468e+03    9.50304e+03    6.34392e+03    5.71601e+02   -1.33051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65613e+03    4.23166e+04    1.42627e+05   -8.65795e+03   -1.08260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05600e+03   -8.79051e+05    1.75470e+05   -7.03581e+05   -6.54990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.12297e+02    2.14631e+02    3.61300e-06


DD  step 1069999  vol min/aver 0.552  load imb.: force  6.4%  pme mesh/force 0.643
           Step           Time
        1070000     2140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28641e+03    9.91965e+03    6.16747e+03    5.68150e+02   -1.39849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71245e+03    4.22108e+04    1.40363e+05   -8.64386e+03   -1.08029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13312e+03   -8.78973e+05    1.75849e+05   -7.03124e+05   -6.54771e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.11607e+02   -8.99902e-01    3.66122e-06


DD  step 1074999  vol min/aver 0.526  load imb.: force  6.8%  pme mesh/force 0.649
           Step           Time
        1075000     2150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34512e+03    9.36093e+03    6.21874e+03    5.37230e+02   -1.44654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74992e+03    4.26171e+04    1.42170e+05   -8.66001e+03   -1.08251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03082e+03   -8.79583e+05    1.74310e+05   -7.05273e+05   -6.54508e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11090e+02   -2.12397e+02    9.50195e+01    3.52394e-06


DD  step 1079999  vol min/aver 0.522  load imb.: force  7.2%  pme mesh/force 0.631
           Step           Time
        1080000     2160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54669e+03    9.59438e+03    6.24225e+03    5.99489e+02   -1.39811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72792e+03    4.26223e+04    1.40621e+05   -8.66991e+03   -1.07972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04612e+03   -8.77790e+05    1.76910e+05   -7.00880e+05   -6.54294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15731e+02   -2.12883e+02   -5.02364e+00    3.88637e-06


DD  step 1084999  vol min/aver 0.503  load imb.: force  6.2%  pme mesh/force 0.627
           Step           Time
        1085000     2170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38837e+03    9.42967e+03    6.22946e+03    5.25815e+02   -1.41586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78670e+03    4.22531e+04    1.40806e+05   -8.69615e+03   -1.08139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92371e+03   -8.80158e+05    1.75075e+05   -7.05083e+05   -6.54066e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.14172e+02    9.61201e+01    3.49601e-06


DD  step 1089999  vol min/aver 0.511  load imb.: force  5.7%  pme mesh/force 0.630
           Step           Time
        1090000     2180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36740e+03    9.76482e+03    6.40667e+03    5.92454e+02   -1.41222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63897e+03    4.21867e+04    1.38359e+05   -8.65100e+03   -1.07691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07202e+03   -8.77590e+05    1.76490e+05   -7.01099e+05   -6.53832e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14981e+02   -2.11956e+02   -2.03728e+02    3.56882e-06


DD  step 1094999  vol min/aver 0.572  load imb.: force  6.9%  pme mesh/force 0.649
           Step           Time
        1095000     2190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43776e+03    9.66573e+03    6.35758e+03    6.14589e+02   -1.34728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73270e+03    4.21069e+04    1.38611e+05   -8.66423e+03   -1.07700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13922e+03   -8.77347e+05    1.74532e+05   -7.02815e+05   -6.53554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11487e+02   -2.12604e+02   -6.91555e+01    3.49719e-06


DD  step 1099999  vol min/aver 0.498  load imb.: force  6.5%  pme mesh/force 0.646
           Step           Time
        1100000     2200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49550e+03    9.51156e+03    6.29331e+03    5.14998e+02   -1.36899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60844e+03    4.22236e+04    1.39241e+05   -8.64244e+03   -1.07816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97879e+03   -8.78307e+05    1.75379e+05   -7.02928e+05   -6.53352e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11538e+02   -1.75203e+02    3.42358e-06


DD  step 1104999  vol min/aver 0.568  load imb.: force  7.1%  pme mesh/force 0.637
           Step           Time
        1105000     2210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38728e+03    9.38416e+03    6.36942e+03    5.97293e+02   -1.37219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77471e+03    4.20355e+04    1.39509e+05   -8.69296e+03   -1.07953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01538e+03   -8.79521e+05    1.75504e+05   -7.04017e+05   -6.53106e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.14015e+02    4.19501e+01    3.67776e-06


DD  step 1109999  vol min/aver 0.577  load imb.: force  7.2%  pme mesh/force 0.641
           Step           Time
        1110000     2220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25854e+03    9.56787e+03    6.37276e+03    5.57069e+02   -1.29857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68985e+03    4.22142e+04    1.40390e+05   -8.65871e+03   -1.07881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10404e+03   -8.77615e+05    1.75355e+05   -7.02260e+05   -6.52909e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.12334e+02    1.11414e+02    3.83503e-06


DD  step 1114999  vol min/aver 0.595  load imb.: force  7.0%  pme mesh/force 0.645
           Step           Time
        1115000     2230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40981e+03    9.43038e+03    6.19546e+03    5.76429e+02   -1.38798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67994e+03    4.19765e+04    1.39861e+05   -8.65994e+03   -1.07879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10708e+03   -8.78596e+05    1.73771e+05   -7.04826e+05   -6.52655e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.12394e+02   -3.92743e+01    3.30795e-06


DD  step 1119999  vol min/aver 0.610  load imb.: force  5.7%  pme mesh/force 0.644
           Step           Time
        1120000     2240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23305e+03    9.43755e+03    6.37772e+03    5.33377e+02   -1.35281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75032e+03    4.23458e+04    1.38826e+05   -8.65691e+03   -1.07868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98663e+03   -8.79202e+05    1.75701e+05   -7.03501e+05   -6.52458e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.12245e+02   -1.34612e+02    3.74052e-06


DD  step 1124999  vol min/aver 0.636  load imb.: force  6.5%  pme mesh/force 0.637
           Step           Time
        1125000     2250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40931e+03    9.53531e+03    6.26293e+03    6.01041e+02   -1.34910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66960e+03    4.22012e+04    1.40480e+05   -8.65347e+03   -1.08015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05323e+03   -8.78942e+05    1.76311e+05   -7.02630e+05   -6.52238e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14662e+02   -2.12077e+02    9.14214e+01    3.70277e-06


DD  step 1129999  vol min/aver 0.617  load imb.: force  7.0%  pme mesh/force 0.641
           Step           Time
        1130000     2260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24123e+03    9.43054e+03    6.27324e+03    5.34177e+02   -1.41035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67751e+03    4.21829e+04    1.37854e+05   -8.62250e+03   -1.07627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03084e+03   -8.78079e+05    1.75796e+05   -7.02283e+05   -6.52040e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.10564e+02   -2.53087e+02    3.85115e-06


DD  step 1134999  vol min/aver 0.486  load imb.: force  7.3%  pme mesh/force 0.644
           Step           Time
        1135000     2270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35337e+03    9.73680e+03    6.20425e+03    4.98670e+02   -1.37754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70455e+03    4.25871e+04    1.37849e+05   -8.66493e+03   -1.07749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01035e+03   -8.78589e+05    1.74977e+05   -7.03611e+05   -6.51762e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.12639e+02   -1.57184e+02    3.46839e-06


DD  step 1139999  vol min/aver 0.590  load imb.: force  6.5%  pme mesh/force 0.631
           Step           Time
        1140000     2280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43513e+03    9.60218e+03    6.35898e+03    5.59053e+02   -1.35785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72861e+03    4.20146e+04    1.39270e+05   -8.67445e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12249e+03   -8.78799e+05    1.76406e+05   -7.02393e+05   -6.51564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14831e+02   -2.13105e+02   -1.53267e+02    3.56110e-06


DD  step 1144999  vol min/aver 0.489  load imb.: force  6.8%  pme mesh/force 0.634
           Step           Time
        1145000     2290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33042e+03    9.39120e+03    6.32936e+03    5.26140e+02   -1.31175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61892e+03    4.24279e+04    1.40074e+05   -8.67659e+03   -1.08026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99271e+03   -8.79557e+05    1.74747e+05   -7.04810e+05   -6.51338e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11870e+02   -2.13211e+02    5.07025e+01    3.81980e-06


DD  step 1149999  vol min/aver 0.532  load imb.: force  6.7%  pme mesh/force 0.647
           Step           Time
        1150000     2300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39293e+03    9.37902e+03    6.25586e+03    5.57068e+02   -1.38656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71850e+03    4.21282e+04    1.37934e+05   -8.66564e+03   -1.07832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10493e+03   -8.79901e+05    1.75511e+05   -7.04390e+05   -6.51122e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.12673e+02   -1.41422e+02    3.49914e-06


DD  step 1154999  vol min/aver 0.554  load imb.: force  9.4%  pme mesh/force 0.647
           Step           Time
        1155000     2310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24501e+03    9.70395e+03    6.29165e+03    5.34285e+02   -1.29433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76237e+03    4.21779e+04    1.38607e+05   -8.67194e+03   -1.07762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22246e+03   -8.78040e+05    1.76303e+05   -7.01736e+05   -6.50907e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14648e+02   -2.12983e+02   -5.17105e-01    3.51804e-06


DD  step 1159999  vol min/aver 0.577  load imb.: force  7.8%  pme mesh/force 0.640
           Step           Time
        1160000     2320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27706e+03    9.39014e+03    6.26474e+03    5.75193e+02   -1.42141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58728e+03    4.23738e+04    1.40848e+05   -8.65384e+03   -1.07943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16721e+03   -8.78026e+05    1.75169e+05   -7.02857e+05   -6.50707e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.12095e+02    1.19237e+01    3.80032e-06


DD  step 1164999  vol min/aver 0.601  load imb.: force  6.4%  pme mesh/force 0.633
           Step           Time
        1165000     2330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31618e+03    9.39450e+03    6.25964e+03    5.65220e+02   -1.40740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63346e+03    4.25128e+04    1.40861e+05   -8.68895e+03   -1.08221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03000e+03   -8.80731e+05    1.75621e+05   -7.05109e+05   -6.50411e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.13818e+02    1.14184e+02    3.62078e-06


DD  step 1169999  vol min/aver 0.572  load imb.: force  6.0%  pme mesh/force 0.636
           Step           Time
        1170000     2340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37866e+03    9.53128e+03    6.37635e+03    5.33059e+02   -1.37609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72643e+03    4.20839e+04    1.40440e+05   -8.63987e+03   -1.07926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.33219e+03   -8.77872e+05    1.75056e+05   -7.02816e+05   -6.50194e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.11412e+02   -2.66009e+01    3.87686e-06


DD  step 1174999  vol min/aver 0.528  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
        1175000     2350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27761e+03    9.32055e+03    6.31638e+03    5.90383e+02   -1.31693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71519e+03    4.23726e+04    1.38575e+05   -8.63692e+03   -1.07872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10402e+03   -8.79406e+05    1.74264e+05   -7.05142e+05   -6.49984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11007e+02   -2.11268e+02   -1.95250e+02    3.56444e-06


DD  step 1179999  vol min/aver 0.560  load imb.: force  6.2%  pme mesh/force 0.650
           Step           Time
        1180000     2360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43751e+03    9.75269e+03    6.17270e+03    5.29931e+02   -1.36455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76833e+03    4.20088e+04    1.39484e+05   -8.63470e+03   -1.07706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09579e+03   -8.76806e+05    1.74182e+05   -7.02624e+05   -6.49703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.11159e+02    4.11224e+01    3.55404e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1184999  vol min/aver 0.598! load imb.: force  6.6%  pme mesh/force 0.638
           Step           Time
        1185000     2370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28440e+03    9.55720e+03    6.27101e+03    6.02460e+02   -1.32965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60137e+03    4.22412e+04    1.40974e+05   -8.65824e+03   -1.08096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01717e+03   -8.79396e+05    1.75173e+05   -7.04223e+05   -6.49525e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.12311e+02    7.49222e-01    3.69997e-06


DD  step 1189999  vol min/aver 0.543  load imb.: force  6.8%  pme mesh/force 0.643
           Step           Time
        1190000     2380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38212e+03    9.40472e+03    6.34161e+03    6.08901e+02   -1.30870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71629e+03    4.23787e+04    1.38933e+05   -8.66787e+03   -1.07792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13975e+03   -8.77992e+05    1.76420e+05   -7.01572e+05   -6.49291e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14856e+02   -2.12783e+02   -8.44501e+01    3.78284e-06


DD  step 1194999  vol min/aver 0.500  load imb.: force  7.7%  pme mesh/force 0.641
           Step           Time
        1195000     2390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38033e+03    9.58561e+03    6.32621e+03    5.87779e+02   -1.36418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65972e+03    4.24587e+04    1.40838e+05   -8.67978e+03   -1.08149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99918e+03   -8.79697e+05    1.74909e+05   -7.04788e+05   -6.49047e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.13367e+02    4.55355e+01    3.64422e-06


DD  step 1199999  vol min/aver 0.562  load imb.: force  5.7%  pme mesh/force 0.649
           Step           Time
        1200000     2400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49148e+03    9.57259e+03    6.24961e+03    5.31122e+02   -1.36336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69117e+03    4.20757e+04    1.39284e+05   -8.64278e+03   -1.07875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93929e+03   -8.78924e+05    1.75423e+05   -7.03501e+05   -6.48837e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11554e+02   -1.62102e+02    3.63980e-06


DD  step 1204999  vol min/aver 0.562  load imb.: force  7.3%  pme mesh/force 0.634
           Step           Time
        1205000     2410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29244e+03    9.73457e+03    6.31409e+03    6.11970e+02   -1.38195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71329e+03    4.23959e+04    1.40556e+05   -8.66823e+03   -1.07985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01748e+03   -8.78265e+05    1.76489e+05   -7.01776e+05   -6.48627e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14979e+02   -2.12800e+02    1.75613e+02    3.56839e-06


DD  step 1209999  vol min/aver 0.514  load imb.: force  7.6%  pme mesh/force 0.649
           Step           Time
        1210000     2420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36372e+03    9.35508e+03    6.37647e+03    6.23920e+02   -1.42847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68208e+03    4.26922e+04    1.39158e+05   -8.68717e+03   -1.07857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24366e+03   -8.78194e+05    1.75792e+05   -7.02402e+05   -6.48405e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.13730e+02    5.89489e+01    3.55556e-06


DD  step 1214999  vol min/aver 0.524  load imb.: force  7.3%  pme mesh/force 0.643
           Step           Time
        1215000     2430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45421e+03    9.41959e+03    6.25630e+03    5.51563e+02   -1.34245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73546e+03    4.27662e+04    1.39145e+05   -8.67292e+03   -1.07898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16320e+03   -8.78508e+05    1.76167e+05   -7.02342e+05   -6.48174e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14404e+02   -2.13030e+02   -8.08606e+01    3.41634e-06


DD  step 1219999  vol min/aver 0.502  load imb.: force  6.6%  pme mesh/force 0.633
           Step           Time
        1220000     2440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34635e+03    9.17473e+03    6.30992e+03    5.82302e+02   -1.38339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65095e+03    4.26804e+04    1.41243e+05   -8.68457e+03   -1.08361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08598e+03   -8.81604e+05    1.75358e+05   -7.06245e+05   -6.47936e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.13602e+02    4.25363e+00    3.62019e-06


DD  step 1224999  vol min/aver 0.542  load imb.: force  7.7%  pme mesh/force 0.627
           Step           Time
        1225000     2450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33514e+03    9.40136e+03    6.26555e+03    5.58583e+02   -1.32694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72752e+03    4.25970e+04    1.41811e+05   -8.70457e+03   -1.08290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24609e+03   -8.79993e+05    1.74916e+05   -7.05078e+05   -6.47666e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12171e+02   -2.14586e+02    2.13549e+02    3.57599e-06


DD  step 1229999  vol min/aver 0.584  load imb.: force  6.4%  pme mesh/force 0.638
           Step           Time
        1230000     2460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39511e+03    9.46505e+03    6.33728e+03    5.37641e+02   -1.37458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71276e+03    4.25778e+04    1.38816e+05   -8.65185e+03   -1.07794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24207e+03   -8.77882e+05    1.75750e+05   -7.02132e+05   -6.47474e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.11998e+02   -2.99493e+01    3.49508e-06


DD  step 1234999  vol min/aver 0.443  load imb.: force  6.4%  pme mesh/force 0.634
           Step           Time
        1235000     2470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29702e+03    9.26489e+03    6.30989e+03    5.24075e+02   -1.39196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71496e+03    4.27804e+04    1.38712e+05   -8.66092e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03489e+03   -8.80210e+05    1.74061e+05   -7.06149e+05   -6.47231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.12442e+02   -6.68932e+01    3.61663e-06


DD  step 1239999  vol min/aver 0.583  load imb.: force  6.1%  pme mesh/force 0.648
           Step           Time
        1240000     2480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32243e+03    9.54566e+03    6.24836e+03    5.93458e+02   -1.42636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79344e+03    4.25585e+04    1.40978e+05   -8.62709e+03   -1.07933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05111e+03   -8.77289e+05    1.76513e+05   -7.00776e+05   -6.46986e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15023e+02   -2.10788e+02    2.14362e+02    3.45610e-06


DD  step 1244999  vol min/aver 0.573  load imb.: force  7.8%  pme mesh/force 0.629
           Step           Time
        1245000     2490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40710e+03    9.79142e+03    6.16781e+03    5.59721e+02   -1.40653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66566e+03    4.27429e+04    1.39768e+05   -8.63608e+03   -1.07850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22388e+03   -8.77220e+05    1.75186e+05   -7.02034e+05   -6.46765e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.11227e+02   -1.02858e+02    3.70991e-06


DD  step 1249999  vol min/aver 0.550  load imb.: force  6.4%  pme mesh/force 0.628
           Step           Time
        1250000     2500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32667e+03    9.53421e+03    6.14423e+03    5.71100e+02   -1.33383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74652e+03    4.23744e+04    1.39553e+05   -8.65124e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22979e+03   -8.77563e+05    1.75354e+05   -7.02208e+05   -6.46574e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11968e+02    9.76453e+01    3.56716e-06


DD  step 1254999  vol min/aver 0.598  load imb.: force  8.5%  pme mesh/force 0.657
           Step           Time
        1255000     2510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45853e+03    9.75890e+03    6.27977e+03    5.82293e+02   -1.37621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72502e+03    4.23361e+04    1.40186e+05   -8.62883e+03   -1.07786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14244e+03   -8.76399e+05    1.75193e+05   -7.01206e+05   -6.46310e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10873e+02    4.36190e+01    3.65391e-06


DD  step 1259999  vol min/aver 0.567  load imb.: force  7.4%  pme mesh/force 0.632
           Step           Time
        1260000     2520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38754e+03    9.52953e+03    6.30728e+03    5.58257e+02   -1.31472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65214e+03    4.25946e+04    1.40175e+05   -8.69324e+03   -1.07828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07974e+03   -8.77001e+05    1.75343e+05   -7.01658e+05   -6.46102e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.14029e+02    6.91508e+01    3.53826e-06


DD  step 1264999  vol min/aver 0.607  load imb.: force  7.7%  pme mesh/force 0.638
           Step           Time
        1265000     2530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36622e+03    9.77518e+03    6.13036e+03    5.40865e+02   -1.36249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62931e+03    4.20531e+04    1.40543e+05   -8.66661e+03   -1.08027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93173e+03   -8.79331e+05    1.76166e+05   -7.03165e+05   -6.45908e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14402e+02   -2.12721e+02   -3.50904e+01    3.73412e-06


DD  step 1269999  vol min/aver 0.566  load imb.: force  6.1%  pme mesh/force 0.644
           Step           Time
        1270000     2540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39062e+03    9.46623e+03    6.17772e+03    5.81492e+02   -1.35778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70309e+03    4.22625e+04    1.38800e+05   -8.64807e+03   -1.07787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05994e+03   -8.78430e+05    1.76570e+05   -7.01861e+05   -6.45706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15123e+02   -2.11813e+02   -1.53171e+02    3.67399e-06


DD  step 1274999  vol min/aver 0.583  load imb.: force  6.7%  pme mesh/force 0.639
           Step           Time
        1275000     2550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43615e+03    9.47360e+03    6.20249e+03    5.28912e+02   -1.37375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77134e+03    4.27376e+04    1.39043e+05   -8.63459e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06577e+03   -8.78592e+05    1.74958e+05   -7.03634e+05   -6.45465e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.11154e+02   -1.32384e+02    3.55145e-06


DD  step 1279999  vol min/aver 0.612  load imb.: force  6.9%  pme mesh/force 0.625
           Step           Time
        1280000     2560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33206e+03    9.78337e+03    6.23134e+03    5.83147e+02   -1.42274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64827e+03    4.23631e+04    1.39993e+05   -8.63229e+03   -1.07896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23033e+03   -8.77850e+05    1.75766e+05   -7.02084e+05   -6.45223e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11042e+02   -8.51852e+01    3.71978e-06


DD  step 1284999  vol min/aver 0.616  load imb.: force  7.4%  pme mesh/force 0.639
           Step           Time
        1285000     2570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28515e+03    9.42176e+03    6.31456e+03    5.96677e+02   -1.28941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75568e+03    4.24179e+04    1.38691e+05   -8.65400e+03   -1.07788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06544e+03   -8.78280e+05    1.75496e+05   -7.02784e+05   -6.45023e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.12103e+02   -9.34881e+01    3.69602e-06


DD  step 1289999  vol min/aver 0.618  load imb.: force  6.4%  pme mesh/force 0.625
           Step           Time
        1290000     2580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39422e+03    9.53935e+03    6.23333e+03    5.36142e+02   -1.42212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65544e+03    4.23143e+04    1.39379e+05   -8.67484e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07489e+03   -8.78573e+05    1.74356e+05   -7.04218e+05   -6.44764e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11172e+02   -2.13125e+02   -1.52178e+02    3.69250e-06


DD  step 1294999  vol min/aver 0.564  load imb.: force  7.4%  pme mesh/force 0.637
           Step           Time
        1295000     2590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28175e+03    9.65344e+03    6.30196e+03    5.82878e+02   -1.42530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74194e+03    4.25096e+04    1.40109e+05   -8.65834e+03   -1.08037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03606e+03   -8.79234e+05    1.75831e+05   -7.03403e+05   -6.44542e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13805e+02   -2.12315e+02   -4.41178e+01    3.70857e-06


DD  step 1299999  vol min/aver 0.593  load imb.: force  7.3%  pme mesh/force 0.636
           Step           Time
        1300000     2600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36688e+03    9.60267e+03    6.38929e+03    6.37976e+02   -1.39035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71775e+03    4.24090e+04    1.40112e+05   -8.65655e+03   -1.07961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08997e+03   -8.78336e+05    1.76457e+05   -7.01879e+05   -6.44334e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14922e+02   -2.12228e+02   -3.88595e+01    3.72761e-06


DD  step 1304999  vol min/aver 0.613  load imb.: force  7.3%  pme mesh/force 0.648
           Step           Time
        1305000     2610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33018e+03    9.70475e+03    6.27872e+03    6.10051e+02   -1.36823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71031e+03    4.22724e+04    1.39403e+05   -8.65278e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06114e+03   -8.79119e+05    1.74206e+05   -7.04913e+05   -6.44087e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10905e+02   -2.12044e+02   -1.10027e+02    3.64139e-06


DD  step 1309999  vol min/aver 0.576  load imb.: force  6.7%  pme mesh/force 0.628
           Step           Time
        1310000     2620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34841e+03    9.49740e+03    6.32310e+03    5.80808e+02   -1.36711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79371e+03    4.27632e+04    1.38907e+05   -8.63240e+03   -1.07563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16752e+03   -8.75248e+05    1.76069e+05   -6.99180e+05   -6.43858e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14229e+02   -2.11047e+02    4.29155e+00    3.67068e-06


DD  step 1314999  vol min/aver 0.587  load imb.: force  5.8%  pme mesh/force 0.648
           Step           Time
        1315000     2630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54619e+03    9.48510e+03    6.22677e+03    4.94578e+02   -1.42076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70397e+03    4.22344e+04    1.40261e+05   -8.66232e+03   -1.07914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11038e+03   -8.78163e+05    1.74609e+05   -7.03554e+05   -6.43640e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11624e+02   -2.12511e+02   -8.12225e-01    3.67963e-06


DD  step 1319999  vol min/aver 0.562  load imb.: force  7.3%  pme mesh/force 0.647
           Step           Time
        1320000     2640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30944e+03    9.82959e+03    6.29274e+03    5.67684e+02   -1.44999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66945e+03    4.22055e+04    1.37195e+05   -8.63654e+03   -1.07545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22056e+03   -8.77245e+05    1.75625e+05   -7.01620e+05   -6.43415e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11249e+02   -2.45163e+02    3.56543e-06


DD  step 1324999  vol min/aver 0.571  load imb.: force  6.4%  pme mesh/force 0.648
           Step           Time
        1325000     2650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39762e+03    9.44396e+03    6.24854e+03    5.76901e+02   -1.39257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69906e+03    4.26923e+04    1.39835e+05   -8.63099e+03   -1.07934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12881e+03   -8.78346e+05    1.74358e+05   -7.03987e+05   -6.43183e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.10978e+02   -1.35112e+02    3.66191e-06


DD  step 1329999  vol min/aver 0.519  load imb.: force  6.7%  pme mesh/force 0.639
           Step           Time
        1330000     2660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26360e+03    9.68641e+03    6.35734e+03    6.14913e+02   -1.35379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74429e+03    4.26297e+04    1.40448e+05   -8.66198e+03   -1.07866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07598e+03   -8.76858e+05    1.75679e+05   -7.01180e+05   -6.42985e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.12494e+02    1.81075e+02    3.62348e-06


DD  step 1334999  vol min/aver 0.621  load imb.: force  6.7%  pme mesh/force 0.640
           Step           Time
        1335000     2670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27091e+03    9.56974e+03    6.40052e+03    5.66657e+02   -1.35615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.84002e+03    4.28981e+04    1.41328e+05   -8.69687e+03   -1.08142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07342e+03   -8.78528e+05    1.76615e+05   -7.01914e+05   -6.42742e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15203e+02   -2.14207e+02    2.84392e+02    3.70399e-06


DD  step 1339999  vol min/aver 0.627  load imb.: force  7.0%  pme mesh/force 0.645
           Step           Time
        1340000     2680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41131e+03    9.66376e+03    6.41774e+03    5.44878e+02   -1.41673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79859e+03    4.20362e+04    1.40366e+05   -8.65381e+03   -1.07853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16294e+03   -8.77204e+05    1.75549e+05   -7.01655e+05   -6.42509e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.12094e+02    1.24982e+02    3.54777e-06


DD  step 1344999  vol min/aver 0.583  load imb.: force  7.2%  pme mesh/force 0.644
           Step           Time
        1345000     2690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39318e+03    9.76399e+03    6.21828e+03    5.36345e+02   -1.32445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71013e+03    4.21867e+04    1.38236e+05   -8.66672e+03   -1.07818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92454e+03   -8.79201e+05    1.77267e+05   -7.01934e+05   -6.42311e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16367e+02   -2.12727e+02   -1.90744e+02    3.65472e-06


DD  step 1349999  vol min/aver 0.586  load imb.: force  8.6%  pme mesh/force 0.645
           Step           Time
        1350000     2700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.58703e+03    9.47750e+03    6.25948e+03    5.43427e+02   -1.37159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61734e+03    4.23873e+04    1.41682e+05   -8.65767e+03   -1.08220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02038e+03   -8.79652e+05    1.74255e+05   -7.05397e+05   -6.42044e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.12283e+02    1.18963e+01    3.59831e-06


DD  step 1354999  vol min/aver 0.612  load imb.: force  7.3%  pme mesh/force 0.637
           Step           Time
        1355000     2710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49458e+03    9.33128e+03    6.35011e+03    5.77952e+02   -1.37202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69444e+03    4.23945e+04    1.39764e+05   -8.66914e+03   -1.08089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10281e+03   -8.80220e+05    1.76527e+05   -7.03693e+05   -6.41860e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15047e+02   -2.12845e+02    1.11407e+01    3.53998e-06


DD  step 1359999  vol min/aver 0.652  load imb.: force  6.1%  pme mesh/force 0.646
           Step           Time
        1360000     2720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38567e+03    9.47262e+03    6.21322e+03    5.41990e+02   -1.29688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76399e+03    4.24358e+04    1.39367e+05   -8.64575e+03   -1.07917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05247e+03   -8.78885e+05    1.76623e+05   -7.02262e+05   -6.41640e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15218e+02   -2.11700e+02   -5.00201e+01    3.89909e-06


DD  step 1364999  vol min/aver 0.555  load imb.: force 10.7%  pme mesh/force 0.729
           Step           Time
        1365000     2730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.62070e+03    9.49417e+03    6.32561e+03    5.76047e+02   -1.45056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60221e+03    4.20583e+04    1.41716e+05   -8.66718e+03   -1.08067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97928e+03   -8.78418e+05    1.75224e+05   -7.03194e+05   -6.41409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.12749e+02    7.28538e+01    3.61203e-06


DD  step 1369999  vol min/aver 0.584  load imb.: force  6.8%  pme mesh/force 0.631
           Step           Time
        1370000     2740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45515e+03    9.61221e+03    6.30063e+03    6.01257e+02   -1.34091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74556e+03    4.24340e+04    1.37722e+05   -8.63563e+03   -1.07457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08495e+03   -8.75593e+05    1.75918e+05   -6.99675e+05   -6.41187e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.11205e+02   -9.01315e+01    4.04468e-06


DD  step 1374999  vol min/aver 0.566  load imb.: force  6.7%  pme mesh/force 0.644
           Step           Time
        1375000     2750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40928e+03    9.72958e+03    6.35804e+03    5.28469e+02   -1.35757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67360e+03    4.26023e+04    1.39637e+05   -8.66168e+03   -1.07898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14920e+03   -8.77916e+05    1.75336e+05   -7.02579e+05   -6.40958e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.12479e+02   -1.00564e+02    3.64339e-06


DD  step 1379999  vol min/aver 0.562  load imb.: force  8.3%  pme mesh/force 0.652
           Step           Time
        1380000     2760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31830e+03    9.49057e+03    6.30393e+03    5.59937e+02   -1.38218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69638e+03    4.21659e+04    1.40181e+05   -8.64284e+03   -1.08071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10461e+03   -8.79916e+05    1.76451e+05   -7.03465e+05   -6.40752e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14911e+02   -2.11557e+02   -3.34799e+01    3.62449e-06


DD  step 1384999  vol min/aver 0.647  load imb.: force  6.2%  pme mesh/force 0.634
           Step           Time
        1385000     2770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44106e+03    9.37295e+03    6.25292e+03    5.69946e+02   -1.36734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74953e+03    4.23757e+04    1.40194e+05   -8.65233e+03   -1.07985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04102e+03   -8.78874e+05    1.76451e+05   -7.02422e+05   -6.40507e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14912e+02   -2.12022e+02    5.22264e+01    3.64783e-06


DD  step 1389999  vol min/aver 0.623  load imb.: force  8.2%  pme mesh/force 0.640
           Step           Time
        1390000     2780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35342e+03    9.56264e+03    6.18209e+03    4.83488e+02   -1.40318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72818e+03    4.23863e+04    1.39247e+05   -8.64763e+03   -1.07777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09932e+03   -8.77773e+05    1.75644e+05   -7.02129e+05   -6.40278e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.11792e+02   -6.80120e+01    3.77398e-06


DD  step 1394999  vol min/aver 0.573  load imb.: force  6.8%  pme mesh/force 0.653
           Step           Time
        1395000     2790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.18763e+03    9.68077e+03    6.31719e+03    5.28088e+02   -1.43019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72522e+03    4.20210e+04    1.41873e+05   -8.66189e+03   -1.08137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06248e+03   -8.79069e+05    1.74811e+05   -7.04258e+05   -6.40036e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.12490e+02    1.36875e+02    3.75845e-06


DD  step 1399999  vol min/aver 0.487  load imb.: force  7.4%  pme mesh/force 0.646
           Step           Time
        1400000     2800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33266e+03    9.64627e+03    6.20716e+03    5.17211e+02   -1.39820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64305e+03    4.22678e+04    1.40310e+05   -8.65782e+03   -1.08055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09998e+03   -8.79585e+05    1.74530e+05   -7.05055e+05   -6.39808e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11482e+02   -2.12290e+02   -8.03343e+01    3.53527e-06


DD  step 1404999  vol min/aver 0.555  load imb.: force  4.9%  pme mesh/force 0.638
           Step           Time
        1405000     2810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31443e+03    9.48262e+03    6.23330e+03    6.36316e+02   -1.38482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76247e+03    4.24542e+04    1.40468e+05   -8.69533e+03   -1.08040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87925e+03   -8.79252e+05    1.74358e+05   -7.04894e+05   -6.39546e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.14132e+02    1.38560e+02    3.54152e-06


DD  step 1409999  vol min/aver 0.566  load imb.: force  7.4%  pme mesh/force 0.636
           Step           Time
        1410000     2820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42014e+03    9.48278e+03    6.16085e+03    5.25754e+02   -1.36591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67420e+03    4.21508e+04    1.39683e+05   -8.65131e+03   -1.07838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12863e+03   -8.78176e+05    1.75025e+05   -7.03151e+05   -6.39366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11971e+02   -1.31086e+02    3.82407e-06


DD  step 1414999  vol min/aver 0.575  load imb.: force  6.9%  pme mesh/force 0.654
           Step           Time
        1415000     2830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39104e+03    9.64535e+03    6.39695e+03    5.44189e+02   -1.33864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67884e+03    4.22006e+04    1.40496e+05   -8.66111e+03   -1.07917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95805e+03   -8.77862e+05    1.76087e+05   -7.01774e+05   -6.39138e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14262e+02   -2.12451e+02    3.89056e+01    3.76667e-06


DD  step 1419999  vol min/aver 0.608  load imb.: force  7.1%  pme mesh/force 0.635
           Step           Time
        1420000     2840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39850e+03    9.66698e+03    6.28048e+03    6.05268e+02   -1.34595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67918e+03    4.23315e+04    1.39806e+05   -8.67936e+03   -1.07975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14393e+03   -8.78863e+05    1.75501e+05   -7.03362e+05   -6.38919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.13346e+02   -3.25637e+01    3.67233e-06


DD  step 1424999  vol min/aver 0.535  load imb.: force  6.9%  pme mesh/force 0.651
           Step           Time
        1425000     2850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46008e+03    9.77207e+03    6.20823e+03    6.30122e+02   -1.34954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70162e+03    4.20361e+04    1.39777e+05   -8.66058e+03   -1.07931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01585e+03   -8.78715e+05    1.75711e+05   -7.03004e+05   -6.38707e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.12425e+02   -5.88573e+00    3.76060e-06


DD  step 1429999  vol min/aver 0.589  load imb.: force  6.3%  pme mesh/force 0.638
           Step           Time
        1430000     2860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46545e+03    9.93626e+03    6.28557e+03    5.88192e+02   -1.36547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67291e+03    4.20790e+04    1.38070e+05   -8.63865e+03   -1.07573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98081e+03   -8.76660e+05    1.76929e+05   -6.99732e+05   -6.38479e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15764e+02   -2.11352e+02   -1.43470e+02    3.62115e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1434999  vol min/aver 0.638! load imb.: force  8.6%  pme mesh/force 0.637
           Step           Time
        1435000     2870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31192e+03    9.51902e+03    6.23586e+03    5.76170e+02   -1.40663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69156e+03    4.23714e+04    1.40602e+05   -8.67836e+03   -1.07972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98802e+03   -8.78507e+05    1.74859e+05   -7.03649e+05   -6.38266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.13297e+02    7.54404e+01    3.29424e-06


DD  step 1439999  vol min/aver 0.571  load imb.: force  7.7%  pme mesh/force 0.643
           Step           Time
        1440000     2880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19279e+03    9.49265e+03    6.20042e+03    5.58832e+02   -1.38048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74570e+03    4.24701e+04    1.39775e+05   -8.64585e+03   -1.08079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10721e+03   -8.80275e+05    1.75186e+05   -7.05089e+05   -6.38053e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.11704e+02   -2.52373e+01    3.48584e-06


DD  step 1444999  vol min/aver 0.569  load imb.: force  5.7%  pme mesh/force 0.632
           Step           Time
        1445000     2890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52423e+03    9.78461e+03    6.33304e+03    5.93522e+02   -1.41710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66728e+03    4.24439e+04    1.40181e+05   -8.65680e+03   -1.07946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03201e+03   -8.77971e+05    1.76452e+05   -7.01519e+05   -6.37775e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14913e+02   -2.12240e+02   -6.96428e+01    3.69471e-06


DD  step 1449999  vol min/aver 0.620  load imb.: force  6.8%  pme mesh/force 0.647
           Step           Time
        1450000     2900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50782e+03    9.85694e+03    6.23543e+03    6.26123e+02   -1.35533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58877e+03    4.21254e+04    1.39419e+05   -8.63029e+03   -1.07725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15030e+03   -8.76728e+05    1.76389e+05   -7.00340e+05   -6.37564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14800e+02   -2.10944e+02   -1.32920e+02    3.58591e-06


DD  step 1454999  vol min/aver 0.564  load imb.: force  6.3%  pme mesh/force 0.636
           Step           Time
        1455000     2910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28013e+03    9.70764e+03    6.20480e+03    5.72379e+02   -1.38160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69260e+03    4.23061e+04    1.41434e+05   -8.67150e+03   -1.08025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05338e+03   -8.78054e+05    1.76968e+05   -7.01086e+05   -6.37362e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15835e+02   -2.12961e+02    1.84382e+02    3.65185e-06


DD  step 1459999  vol min/aver 0.460  load imb.: force  7.3%  pme mesh/force 0.636
           Step           Time
        1460000     2920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23716e+03    9.51850e+03    6.24745e+03    5.19905e+02   -1.37816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63235e+03    4.24811e+04    1.38458e+05   -8.66410e+03   -1.07659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06036e+03   -8.77476e+05    1.75543e+05   -7.01934e+05   -6.37168e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.12598e+02   -5.30813e+01    3.64341e-06


DD  step 1464999  vol min/aver 0.502  load imb.: force  6.6%  pme mesh/force 0.644
           Step           Time
        1465000     2930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38477e+03    9.57362e+03    6.30976e+03    6.00223e+02   -1.37003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68390e+03    4.20762e+04    1.40693e+05   -8.66880e+03   -1.08132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11079e+03   -8.79931e+05    1.75898e+05   -7.04034e+05   -6.36923e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13924e+02   -2.12828e+02   -1.85855e+01    3.53341e-06


DD  step 1469999  vol min/aver 0.602  load imb.: force  6.1%  pme mesh/force 0.629
           Step           Time
        1470000     2940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34065e+03    9.58255e+03    6.16775e+03    5.27498e+02   -1.36214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62911e+03    4.23177e+04    1.39002e+05   -8.67183e+03   -1.07876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04064e+03   -8.79190e+05    1.75416e+05   -7.03774e+05   -6.36696e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.12977e+02   -2.25160e+01    3.44155e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1474999  vol min/aver 0.610! load imb.: force  8.1%  pme mesh/force 0.638
           Step           Time
        1475000     2950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29008e+03    9.51318e+03    6.22437e+03    5.29452e+02   -1.39236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81443e+03    4.23520e+04    1.41109e+05   -8.68267e+03   -1.08244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96837e+03   -8.80713e+05    1.74947e+05   -7.05766e+05   -6.36478e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.13509e+02    1.69177e+02    3.41454e-06


DD  step 1479999  vol min/aver 0.509  load imb.: force  6.9%  pme mesh/force 0.637
           Step           Time
        1480000     2960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35459e+03    9.43964e+03    6.21131e+03    5.32828e+02   -1.40529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74541e+03    4.22393e+04    1.42055e+05   -8.66716e+03   -1.08212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07012e+03   -8.79549e+05    1.74246e+05   -7.05302e+05   -6.36228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10976e+02   -2.12748e+02    2.87841e+02    3.56287e-06


DD  step 1484999  vol min/aver 0.636  load imb.: force  7.5%  pme mesh/force 0.622
           Step           Time
        1485000     2970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51747e+03    9.98940e+03    6.32161e+03    5.23952e+02   -1.37676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69902e+03    4.17695e+04    1.39431e+05   -8.65389e+03   -1.07767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01155e+03   -8.77432e+05    1.76360e+05   -7.01073e+05   -6.35998e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14748e+02   -2.12098e+02    1.78148e+01    3.44539e-06


DD  step 1489999  vol min/aver 0.615  load imb.: force  7.4%  pme mesh/force 0.633
           Step           Time
        1490000     2980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38058e+03    9.33514e+03    6.19910e+03    5.07943e+02   -1.32371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73234e+03    4.19524e+04    1.40297e+05   -8.67889e+03   -1.08006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02641e+03   -8.79631e+05    1.74989e+05   -7.04642e+05   -6.35779e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.13324e+02   -3.14870e+00    3.57761e-06


DD  step 1494999  vol min/aver 0.568  load imb.: force  9.4%  pme mesh/force 0.665
           Step           Time
        1495000     2990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22749e+03    9.52352e+03    6.13573e+03    5.64906e+02   -1.43355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71374e+03    4.22124e+04    1.39744e+05   -8.65499e+03   -1.08023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.30173e+03   -8.79898e+05    1.75414e+05   -7.04483e+05   -6.35565e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.12152e+02   -4.30005e+01    3.46422e-06


DD  step 1499999  vol min/aver 0.581  load imb.: force  9.1%  pme mesh/force 0.646
           Step           Time
        1500000     3000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25944e+03    9.54623e+03    6.39143e+03    5.43914e+02   -1.34799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72914e+03    4.21509e+04    1.40740e+05   -8.66606e+03   -1.07951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18165e+03   -8.77984e+05    1.75366e+05   -7.02618e+05   -6.35341e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.12694e+02    1.33691e+02    3.67738e-06


DD  step 1504999  vol min/aver 0.577  load imb.: force  8.0%  pme mesh/force 0.648
           Step           Time
        1505000     3010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48146e+03    9.58717e+03    6.24465e+03    5.43326e+02   -1.36948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62812e+03    4.21266e+04    1.41667e+05   -8.65254e+03   -1.08044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04731e+03   -8.78141e+05    1.75406e+05   -7.02735e+05   -6.35149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.12032e+02    1.15768e+02    3.52922e-06


DD  step 1509999  vol min/aver 0.589  load imb.: force  7.4%  pme mesh/force 0.626
           Step           Time
        1510000     3020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31106e+03    9.62280e+03    6.39700e+03    5.63582e+02   -1.37653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64693e+03    4.21271e+04    1.40595e+05   -8.68410e+03   -1.08030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10422e+03   -8.78998e+05    1.76017e+05   -7.02980e+05   -6.34944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14137e+02   -2.13579e+02    1.43763e+02    3.52919e-06


DD  step 1514999  vol min/aver 0.656  load imb.: force  7.8%  pme mesh/force 0.636
           Step           Time
        1515000     3030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24083e+03    9.69153e+03    6.28475e+03    5.55432e+02   -1.44838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76459e+03    4.20959e+04    1.40776e+05   -8.67336e+03   -1.08032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99613e+03   -8.79032e+05    1.76330e+05   -7.02702e+05   -6.34721e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14696e+02   -2.13052e+02    1.11044e+02    3.52344e-06


DD  step 1519999  vol min/aver 0.614  load imb.: force  8.4%  pme mesh/force 0.646
           Step           Time
        1520000     3040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29526e+03    9.53729e+03    6.28335e+03    5.76392e+02   -1.38683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71192e+03    4.21967e+04    1.41142e+05   -8.67374e+03   -1.08171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06673e+03   -8.79965e+05    1.74389e+05   -7.05576e+05   -6.34505e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11232e+02   -2.13071e+02    1.63616e+02    3.42095e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1524999  vol min/aver 0.650! load imb.: force  8.6%  pme mesh/force 0.646
           Step           Time
        1525000     3050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43246e+03    9.87435e+03    6.33483e+03    6.16769e+02   -1.35767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76362e+03    4.19832e+04    1.40743e+05   -8.66630e+03   -1.07937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97409e+03   -8.77667e+05    1.76669e+05   -7.00998e+05   -6.34268e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15300e+02   -2.12706e+02    2.75525e+02    3.36492e-06


DD  step 1529999  vol min/aver 0.586  load imb.: force  6.8%  pme mesh/force 0.652
           Step           Time
        1530000     3060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47432e+03    9.01004e+03    6.34532e+03    4.92054e+02   -1.35853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70181e+03    4.25947e+04    1.40038e+05   -8.70193e+03   -1.08129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02069e+03   -8.80674e+05    1.75777e+05   -7.04897e+05   -6.34064e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.14456e+02    5.42347e+01    3.73278e-06


DD  step 1534999  vol min/aver 0.616  load imb.: force  7.4%  pme mesh/force 0.622
           Step           Time
        1535000     3070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36531e+03    9.66103e+03    6.30690e+03    5.26863e+02   -1.36733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68007e+03    4.22528e+04    1.40822e+05   -8.66290e+03   -1.08004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09312e+03   -8.78360e+05    1.76451e+05   -7.01908e+05   -6.33830e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14912e+02   -2.12539e+02    5.44976e+01    3.50474e-06


DD  step 1539999  vol min/aver 0.642  load imb.: force  6.5%  pme mesh/force 0.634
           Step           Time
        1540000     3080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36110e+03    9.39504e+03    6.29450e+03    5.11151e+02   -1.34680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64298e+03    4.23969e+04    1.39092e+05   -8.65598e+03   -1.07801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15671e+03   -8.78161e+05    1.76050e+05   -7.02111e+05   -6.33579e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14195e+02   -2.12200e+02   -9.31382e+01    3.49225e-06


DD  step 1544999  vol min/aver 0.595  load imb.: force  6.2%  pme mesh/force 0.648
           Step           Time
        1545000     3090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33513e+03    9.16813e+03    6.22207e+03    5.75963e+02   -1.34464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70304e+03    4.27102e+04    1.40162e+05   -8.64451e+03   -1.08060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94349e+03   -8.79773e+05    1.74930e+05   -7.04843e+05   -6.33322e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.11639e+02   -2.93913e+01    3.37267e-06


DD  step 1549999  vol min/aver 0.652  load imb.: force  6.8%  pme mesh/force 0.645
           Step           Time
        1550000     3100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40385e+03    9.54781e+03    6.28128e+03    5.81825e+02   -1.32754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75435e+03    4.22454e+04    1.39148e+05   -8.64177e+03   -1.07707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10033e+03   -8.76979e+05    1.76933e+05   -7.00046e+05   -6.33110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15772e+02   -2.11505e+02   -1.49062e+01    3.57493e-06


DD  step 1554999  vol min/aver 0.600  load imb.: force  6.8%  pme mesh/force 0.635
           Step           Time
        1555000     3110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35036e+03    9.72281e+03    6.14022e+03    5.61976e+02   -1.40988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67461e+03    4.23629e+04    1.38455e+05   -8.65976e+03   -1.07763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09797e+03   -8.78337e+05    1.75102e+05   -7.03235e+05   -6.32864e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.12385e+02   -1.17445e+02    3.64114e-06


DD  step 1559999  vol min/aver 0.590  load imb.: force  7.2%  pme mesh/force 0.630
           Step           Time
        1560000     3120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25731e+03    9.42404e+03    6.38482e+03    5.72396e+02   -1.35257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76253e+03    4.22571e+04    1.39459e+05   -8.65148e+03   -1.07969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95306e+03   -8.79628e+05    1.76602e+05   -7.03026e+05   -6.32624e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15180e+02   -2.11980e+02   -2.97540e+01    3.54225e-06


DD  step 1564999  vol min/aver 0.589  load imb.: force  7.4%  pme mesh/force 0.634
           Step           Time
        1565000     3130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43658e+03    9.65228e+03    6.21752e+03    5.69068e+02   -1.36634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67007e+03    4.21400e+04    1.41024e+05   -8.66554e+03   -1.07974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06278e+03   -8.78003e+05    1.76261e+05   -7.01742e+05   -6.32409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14573e+02   -2.12668e+02    9.69408e+01    3.86567e-06


DD  step 1569999  vol min/aver 0.600  load imb.: force  5.7%  pme mesh/force 0.644
           Step           Time
        1570000     3140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44059e+03    9.67068e+03    6.21446e+03    5.40020e+02   -1.24696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73631e+03    4.26554e+04    1.38374e+05   -8.63522e+03   -1.07717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21865e+03   -8.77204e+05    1.76639e+05   -7.00565e+05   -6.32135e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15246e+02   -2.11185e+02   -1.54537e+02    3.55655e-06


DD  step 1574999  vol min/aver 0.613  load imb.: force  6.1%  pme mesh/force 0.643
           Step           Time
        1575000     3150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.17169e+03    9.48439e+03    6.13145e+03    6.00282e+02   -1.36035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76746e+03    4.25880e+04    1.40080e+05   -8.66929e+03   -1.07975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15646e+03   -8.78802e+05    1.74918e+05   -7.03884e+05   -6.31925e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12176e+02   -2.12852e+02    8.73045e+01    3.76182e-06


DD  step 1579999  vol min/aver 0.634  load imb.: force  7.6%  pme mesh/force 0.643
           Step           Time
        1580000     3160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31759e+03    9.47651e+03    6.15912e+03    5.89587e+02   -1.30343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71170e+03    4.22232e+04    1.40404e+05   -8.65371e+03   -1.08096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08084e+03   -8.79959e+05    1.76325e+05   -7.03634e+05   -6.31691e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14687e+02   -2.12089e+02    2.27066e+01    3.37067e-06


DD  step 1584999  vol min/aver 0.647  load imb.: force  7.7%  pme mesh/force 0.640
           Step           Time
        1585000     3170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54787e+03    9.55768e+03    6.17383e+03    5.27816e+02   -1.35157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64712e+03    4.22714e+04    1.38730e+05   -8.62273e+03   -1.07608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04660e+03   -8.76550e+05    1.75387e+05   -7.01163e+05   -6.31457e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10575e+02   -1.32227e+02    3.50451e-06


DD  step 1589999  vol min/aver 0.603  load imb.: force  7.3%  pme mesh/force 0.646
           Step           Time
        1590000     3180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40307e+03    9.23732e+03    6.19598e+03    5.37959e+02   -1.40799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71562e+03    4.23576e+04    1.39235e+05   -8.66533e+03   -1.07905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02505e+03   -8.79417e+05    1.73950e+05   -7.05467e+05   -6.31231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.12658e+02   -1.83481e+02    3.62413e-06


DD  step 1594999  vol min/aver 0.609  load imb.: force  6.1%  pme mesh/force 0.649
           Step           Time
        1595000     3190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28049e+03    9.53655e+03    6.11308e+03    5.51076e+02   -1.30619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72771e+03    4.24994e+04    1.39402e+05   -8.66340e+03   -1.07882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20578e+03   -8.78476e+05    1.74988e+05   -7.03488e+05   -6.31003e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.12564e+02    4.76340e+01    3.47164e-06


DD  step 1599999  vol min/aver 0.591  load imb.: force  6.4%  pme mesh/force 0.636
           Step           Time
        1600000     3200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45139e+03    9.44482e+03    6.18287e+03    5.06740e+02   -1.36795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77925e+03    4.26076e+04    1.40319e+05   -8.68731e+03   -1.08017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23757e+03   -8.78695e+05    1.74012e+05   -7.04683e+05   -6.30788e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.13737e+02    6.20489e+01    3.65286e-06


DD  step 1604999  vol min/aver 0.576  load imb.: force  8.2%  pme mesh/force 0.631
           Step           Time
        1605000     3210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23979e+03    9.47127e+03    6.17968e+03    5.64055e+02   -1.37098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79859e+03    4.25291e+04    1.41036e+05   -8.65263e+03   -1.08044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07704e+03   -8.78563e+05    1.75208e+05   -7.03355e+05   -6.30619e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.12036e+02    1.32518e+02    3.57535e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1609999  vol min/aver 0.627! load imb.: force  6.8%  pme mesh/force 0.644
           Step           Time
        1610000     3220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.55514e+03    9.39499e+03    6.19005e+03    5.31478e+02   -1.28239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65294e+03    4.23995e+04    1.42805e+05   -8.67855e+03   -1.08240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97445e+03   -8.78857e+05    1.76256e+05   -7.02601e+05   -6.30378e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14563e+02   -2.13307e+02    1.88673e+02    3.63145e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1614999  vol min/aver 0.501! load imb.: force  6.8%  pme mesh/force 0.642
           Step           Time
        1615000     3230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48242e+03    9.31090e+03    6.20939e+03    5.62096e+02   -1.40536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64318e+03    4.27288e+04    1.40024e+05   -8.65910e+03   -1.08023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15933e+03   -8.79173e+05    1.75902e+05   -7.03271e+05   -6.30158e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.12353e+02   -3.92914e+01    3.59730e-06


DD  step 1619999  vol min/aver 0.648  load imb.: force  6.2%  pme mesh/force 0.630
           Step           Time
        1620000     3240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23643e+03    9.72772e+03    6.25926e+03    5.37111e+02   -1.34425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.82929e+03    4.22973e+04    1.37980e+05   -8.63925e+03   -1.07660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06302e+03   -8.77656e+05    1.75888e+05   -7.01768e+05   -6.29943e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.11381e+02   -1.26507e+02    3.49101e-06


DD  step 1624999  vol min/aver 0.647  load imb.: force  6.1%  pme mesh/force 0.634
           Step           Time
        1625000     3250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42504e+03    9.65779e+03    6.28816e+03    5.38643e+02   -1.35243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63758e+03    4.24376e+04    1.39555e+05   -8.62922e+03   -1.07986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04196e+03   -8.79260e+05    1.75100e+05   -7.04159e+05   -6.29728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.10892e+02   -1.96267e+02    3.62439e-06


DD  step 1629999  vol min/aver 0.624  load imb.: force  8.8%  pme mesh/force 0.631
           Step           Time
        1630000     3260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40644e+03    9.49667e+03    6.26975e+03    5.93379e+02   -1.35790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66761e+03    4.26128e+04    1.37815e+05   -8.61029e+03   -1.07562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03510e+03   -8.76686e+05    1.75366e+05   -7.01320e+05   -6.29511e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.09968e+02   -2.52444e+02    3.59239e-06


DD  step 1634999  vol min/aver 0.568  load imb.: force  6.5%  pme mesh/force 0.653
           Step           Time
        1635000     3270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51846e+03    9.61587e+03    6.22652e+03    5.10211e+02   -1.37200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63543e+03    4.26733e+04    1.39452e+05   -8.65557e+03   -1.07893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99421e+03   -8.78331e+05    1.75394e+05   -7.02937e+05   -6.29274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.12180e+02   -9.87312e+01    3.55482e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1639999  vol min/aver 0.560! load imb.: force  6.6%  pme mesh/force 0.650
           Step           Time
        1640000     3280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32810e+03    9.44598e+03    6.31613e+03    5.99070e+02   -1.37961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73057e+03    4.28294e+04    1.42696e+05   -8.67502e+03   -1.08315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04994e+03   -8.79208e+05    1.76370e+05   -7.02838e+05   -6.29027e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14767e+02   -2.13133e+02    3.03268e+02    3.47375e-06


DD  step 1644999  vol min/aver 0.549  load imb.: force  6.9%  pme mesh/force 0.640
           Step           Time
        1645000     3290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47580e+03    9.56244e+03    6.32910e+03    6.09618e+02   -1.31314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76176e+03    4.23627e+04    1.39980e+05   -8.64735e+03   -1.07830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19099e+03   -8.76991e+05    1.75344e+05   -7.01648e+05   -6.28788e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11778e+02   -4.10145e+01    3.60100e-06


DD  step 1649999  vol min/aver 0.585  load imb.: force  6.9%  pme mesh/force 0.653
           Step           Time
        1650000     3300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40573e+03    9.53524e+03    6.11996e+03    4.81060e+02   -1.37232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71320e+03    4.26805e+04    1.39261e+05   -8.65572e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14286e+03   -8.77603e+05    1.75716e+05   -7.01886e+05   -6.28593e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.12187e+02   -1.58797e+01    3.54299e-06


DD  step 1654999  vol min/aver 0.562  load imb.: force  5.9%  pme mesh/force 0.632
           Step           Time
        1655000     3310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25628e+03    9.60586e+03    6.18061e+03    5.29723e+02   -1.42527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70616e+03    4.24731e+04    1.39631e+05   -8.66773e+03   -1.08020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99078e+03   -8.79917e+05    1.75551e+05   -7.04366e+05   -6.28392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.12776e+02   -6.83466e+01    3.68339e-06


DD  step 1659999  vol min/aver 0.518  load imb.: force  8.7%  pme mesh/force 0.647
           Step           Time
        1660000     3320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32451e+03    9.73582e+03    6.18534e+03    5.69346e+02   -1.37913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72329e+03    4.29206e+04    1.39859e+05   -8.63318e+03   -1.07918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11432e+03   -8.77762e+05    1.75243e+05   -7.02519e+05   -6.28149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11085e+02    1.17181e+01    3.55351e-06


DD  step 1664999  vol min/aver 0.658  load imb.: force  7.0%  pme mesh/force 0.642
           Step           Time
        1665000     3330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38378e+03    9.52010e+03    6.18271e+03    5.37841e+02   -1.37729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64974e+03    4.25666e+04    1.38989e+05   -8.64146e+03   -1.07905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13177e+03   -8.79103e+05    1.75374e+05   -7.03729e+05   -6.27970e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11490e+02   -1.44602e+02    3.44765e-06


DD  step 1669999  vol min/aver 0.637  load imb.: force  8.4%  pme mesh/force 0.642
           Step           Time
        1670000     3340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39078e+03    9.36749e+03    6.29984e+03    5.28513e+02   -1.29913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78163e+03    4.28312e+04    1.41061e+05   -8.67743e+03   -1.08102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14469e+03   -8.78595e+05    1.75908e+05   -7.02688e+05   -6.27718e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.13252e+02    9.99491e+01    3.32253e-06


DD  step 1674999  vol min/aver 0.639  load imb.: force  7.2%  pme mesh/force 0.637
           Step           Time
        1675000     3350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46386e+03    9.69870e+03    6.23508e+03    5.49412e+02   -1.40373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72523e+03    4.25804e+04    1.39862e+05   -8.64776e+03   -1.07742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08601e+03   -8.76268e+05    1.73812e+05   -7.02456e+05   -6.27482e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10202e+02   -2.11798e+02   -7.69496e+01    3.56149e-06


DD  step 1679999  vol min/aver 0.643  load imb.: force  7.8%  pme mesh/force 0.651
           Step           Time
        1680000     3360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26690e+03    9.31445e+03    6.30441e+03    6.09269e+02   -1.30757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72649e+03    4.25895e+04    1.40545e+05   -8.66051e+03   -1.08057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.91106e+03   -8.79274e+05    1.74586e+05   -7.04688e+05   -6.27299e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11584e+02   -2.12422e+02    9.29229e+01    3.37722e-06


DD  step 1684999  vol min/aver 0.597  load imb.: force  8.9%  pme mesh/force 0.653
           Step           Time
        1685000     3370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32128e+03    9.24674e+03    6.26856e+03    5.20814e+02   -1.33873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62702e+03    4.29473e+04    1.41536e+05   -8.62525e+03   -1.08176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13597e+03   -8.79120e+05    1.74730e+05   -7.04390e+05   -6.27067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11840e+02   -2.10698e+02   -7.91095e+01    3.49214e-06


DD  step 1689999  vol min/aver 0.581  load imb.: force  9.3%  pme mesh/force 0.620
           Step           Time
        1690000     3380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50252e+03    9.63190e+03    6.16599e+03    5.13831e+02   -1.28720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63928e+03    4.23760e+04    1.37814e+05   -8.65580e+03   -1.07778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04127e+03   -8.79038e+05    1.76387e+05   -7.02651e+05   -6.26852e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14797e+02   -2.12191e+02   -2.79332e+02    3.56170e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1694999  vol min/aver 0.597! load imb.: force  8.4%  pme mesh/force 0.658
           Step           Time
        1695000     3390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40801e+03    9.40931e+03    6.23248e+03    5.61096e+02   -1.38318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76732e+03    4.24477e+04    1.38095e+05   -8.66457e+03   -1.07634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01995e+03   -8.77451e+05    1.75951e+05   -7.01500e+05   -6.26592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14019e+02   -2.12621e+02   -1.95055e+02    3.46998e-06


DD  step 1699999  vol min/aver 0.590  load imb.: force  7.3%  pme mesh/force 0.634
           Step           Time
        1700000     3400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50007e+03    9.62032e+03    6.20608e+03    5.84184e+02   -1.44632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66437e+03    4.24218e+04    1.40762e+05   -8.68335e+03   -1.07859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99105e+03   -8.76974e+05    1.75984e+05   -7.00990e+05   -6.26345e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14077e+02   -2.13542e+02    1.17768e+02    3.39406e-06


DD  step 1704999  vol min/aver 0.620  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
        1705000     3410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31444e+03    9.34589e+03    6.11323e+03    4.89734e+02   -1.32847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68990e+03    4.27159e+04    1.40070e+05   -8.65112e+03   -1.08020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99704e+03   -8.79440e+05    1.74812e+05   -7.04628e+05   -6.26139e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11986e+02   -2.11962e+02   -9.31378e+00    3.52852e-06


DD  step 1709999  vol min/aver 0.606  load imb.: force  5.9%  pme mesh/force 0.637
           Step           Time
        1710000     3420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48326e+03    9.64370e+03    6.26294e+03    5.85302e+02   -1.29367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69193e+03    4.24222e+04    1.39481e+05   -8.67276e+03   -1.07966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15284e+03   -8.78905e+05    1.76614e+05   -7.02291e+05   -6.25879e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15202e+02   -2.13023e+02   -1.25207e+02    3.47026e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1714999  vol min/aver 0.604! load imb.: force  7.2%  pme mesh/force 0.633
           Step           Time
        1715000     3430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42706e+03    9.40456e+03    6.30135e+03    5.95562e+02   -1.37592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70937e+03    4.26385e+04    1.40254e+05   -8.66409e+03   -1.08092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08212e+03   -8.79550e+05    1.75633e+05   -7.03917e+05   -6.25673e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.12597e+02   -8.67471e+01    3.43825e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1719999  vol min/aver 0.554! load imb.: force  7.1%  pme mesh/force 0.639
           Step           Time
        1720000     3440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45153e+03    9.63703e+03    6.16576e+03    5.11669e+02   -1.41522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69725e+03    4.27319e+04    1.39874e+05   -8.67291e+03   -1.08085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99001e+03   -8.79876e+05    1.75574e+05   -7.04301e+05   -6.25410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.13030e+02   -2.12131e+01    3.26288e-06


DD  step 1724999  vol min/aver 0.569  load imb.: force  6.6%  pme mesh/force 0.635
           Step           Time
        1725000     3450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34606e+03    9.57216e+03    6.19415e+03    5.53525e+02   -1.31634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71573e+03    4.26886e+04    1.38844e+05   -8.63896e+03   -1.07812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18832e+03   -8.77971e+05    1.75703e+05   -7.02267e+05   -6.25210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.11368e+02   -4.58298e+01    3.40521e-06


DD  step 1729999  vol min/aver 0.582  load imb.: force  7.2%  pme mesh/force 0.655
           Step           Time
        1730000     3460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32625e+03    9.43094e+03    6.15354e+03    5.32913e+02   -1.36692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67375e+03    4.29060e+04    1.38762e+05   -8.66081e+03   -1.07771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00194e+03   -8.77954e+05    1.74272e+05   -7.03682e+05   -6.25003e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11023e+02   -2.12437e+02   -9.10427e+01    3.61813e-06


DD  step 1734999  vol min/aver 0.545  load imb.: force  6.5%  pme mesh/force 0.653
           Step           Time
        1735000     3470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40132e+03    9.62145e+03    6.27640e+03    5.48495e+02   -1.33650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66475e+03    4.27109e+04    1.41457e+05   -8.64710e+03   -1.08282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06730e+03   -8.80054e+05    1.75022e+05   -7.05033e+05   -6.24732e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.11765e+02   -3.78104e+00    3.63599e-06


DD  step 1739999  vol min/aver 0.600  load imb.: force  8.0%  pme mesh/force 0.641
           Step           Time
        1740000     3480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35410e+03    9.48620e+03    6.14793e+03    5.47792e+02   -1.38332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71765e+03    4.29018e+04    1.39654e+05   -8.63537e+03   -1.07885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16623e+03   -8.77897e+05    1.75653e+05   -7.02244e+05   -6.24537e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11192e+02    1.58063e+01    3.45583e-06


DD  step 1744999  vol min/aver 0.632  load imb.: force  7.4%  pme mesh/force 0.647
           Step           Time
        1745000     3490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46419e+03    9.46123e+03    6.18851e+03    6.06964e+02   -1.32334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70882e+03    4.27499e+04    1.39905e+05   -8.63504e+03   -1.07873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99315e+03   -8.77613e+05    1.75613e+05   -7.02000e+05   -6.24308e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11176e+02   -2.72357e+01    3.39341e-06


DD  step 1749999  vol min/aver 0.634  load imb.: force  8.1%  pme mesh/force 0.643
           Step           Time
        1750000     3500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51539e+03    9.34577e+03    6.31365e+03    5.80169e+02   -1.40132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64098e+03    4.26990e+04    1.39621e+05   -8.63908e+03   -1.07828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10889e+03   -8.77499e+05    1.74908e+05   -7.02591e+05   -6.24084e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.11373e+02   -9.25786e+01    3.80346e-06


DD  step 1754999  vol min/aver 0.608  load imb.: force  7.3%  pme mesh/force 0.643
           Step           Time
        1755000     3510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39120e+03    9.27167e+03    6.17103e+03    5.48586e+02   -1.42337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73906e+03    4.26810e+04    1.41030e+05   -8.64704e+03   -1.07983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00761e+03   -8.78058e+05    1.75930e+05   -7.02129e+05   -6.23877e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13981e+02   -2.11763e+02    6.81404e+01    3.63310e-06


DD  step 1759999  vol min/aver 0.621  load imb.: force  6.9%  pme mesh/force 0.643
           Step           Time
        1760000     3520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25733e+03    9.16163e+03    6.29012e+03    6.47945e+02   -1.42515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69145e+03    4.27087e+04    1.40584e+05   -8.68654e+03   -1.07959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11134e+03   -8.78247e+05    1.74585e+05   -7.03662e+05   -6.23632e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11581e+02   -2.13699e+02    1.35091e+02    3.68607e-06


DD  step 1764999  vol min/aver 0.663  load imb.: force  5.4%  pme mesh/force 0.645
           Step           Time
        1765000     3530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24115e+03    9.56731e+03    6.11850e+03    5.55024e+02   -1.38995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69722e+03    4.27280e+04    1.40951e+05   -8.67197e+03   -1.08158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12125e+03   -8.79661e+05    1.75230e+05   -7.04431e+05   -6.23393e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.12984e+02    7.08172e+01    3.61423e-06

Writing checkpoint, step 1767800 at Fri Jun 23 22:48:05 2023



DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1769999  vol min/aver 0.582! load imb.: force  7.2%  pme mesh/force 0.640
           Step           Time
        1770000     3540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41866e+03    9.55133e+03    6.26592e+03    5.42770e+02   -1.40475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61130e+03    4.28529e+04    1.40845e+05   -8.64875e+03   -1.08041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05548e+03   -8.78325e+05    1.75842e+05   -7.02482e+05   -6.23175e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.11846e+02   -2.16762e+00    3.61120e-06


DD  step 1774999  vol min/aver 0.576  load imb.: force  8.0%  pme mesh/force 0.644
           Step           Time
        1775000     3550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37283e+03    9.58704e+03    6.36453e+03    6.20202e+02   -1.45015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68332e+03    4.24711e+04    1.40404e+05   -8.69028e+03   -1.08047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10846e+03   -8.79002e+05    1.75182e+05   -7.03820e+05   -6.22900e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.13883e+02    9.11777e+01    3.59339e-06


DD  step 1779999  vol min/aver 0.559  load imb.: force  6.4%  pme mesh/force 0.653
           Step           Time
        1780000     3560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39400e+03    9.48852e+03    6.17119e+03    5.96233e+02   -1.42702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68955e+03    4.24123e+04    1.38977e+05   -8.64810e+03   -1.07801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98150e+03   -8.78372e+05    1.76174e+05   -7.02198e+05   -6.22712e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14417e+02   -2.11814e+02   -1.40019e+01    3.45717e-06


DD  step 1784999  vol min/aver 0.579  load imb.: force  7.0%  pme mesh/force 0.646
           Step           Time
        1785000     3570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48951e+03    9.56220e+03    6.31153e+03    5.15780e+02   -1.49333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68035e+03    4.23797e+04    1.40029e+05   -8.64362e+03   -1.07935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17921e+03   -8.78341e+05    1.74985e+05   -7.03356e+05   -6.22446e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11595e+02   -5.58573e+01    3.75742e-06


DD  step 1789999  vol min/aver 0.591  load imb.: force  6.2%  pme mesh/force 0.640
           Step           Time
        1790000     3580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54958e+03    9.51181e+03    6.36695e+03    6.03972e+02   -1.44761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66183e+03    4.24711e+04    1.39407e+05   -8.64193e+03   -1.07814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06591e+03   -8.77589e+05    1.75649e+05   -7.01939e+05   -6.22235e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.11513e+02   -5.75527e+01    3.32044e-06


DD  step 1794999  vol min/aver 0.641  load imb.: force  7.1%  pme mesh/force 0.645
           Step           Time
        1795000     3590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38910e+03    9.62387e+03    6.29509e+03    5.65716e+02   -1.38909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69738e+03    4.26782e+04    1.39594e+05   -8.65831e+03   -1.07926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08556e+03   -8.78376e+05    1.75346e+05   -7.03030e+05   -6.21974e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.12314e+02   -1.11951e+01    3.49172e-06


DD  step 1799999  vol min/aver 0.595  load imb.: force  6.4%  pme mesh/force 0.630
           Step           Time
        1800000     3600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34344e+03    9.41652e+03    6.15102e+03    5.47406e+02   -1.36478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69553e+03    4.23440e+04    1.37849e+05   -8.64420e+03   -1.07592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01812e+03   -8.77560e+05    1.74813e+05   -7.02747e+05   -6.21774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.11624e+02   -1.37105e+02    3.62456e-06


DD  step 1804999  vol min/aver 0.487  load imb.: force  7.5%  pme mesh/force 0.633
           Step           Time
        1805000     3610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.59329e+03    9.78777e+03    6.23389e+03    5.63070e+02   -1.45819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76524e+03    4.22595e+04    1.38698e+05   -8.66596e+03   -1.07650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06404e+03   -8.76659e+05    1.75118e+05   -7.01541e+05   -6.21489e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.12689e+02    1.14481e+01    3.51111e-06


DD  step 1809999  vol min/aver 0.631  load imb.: force  6.8%  pme mesh/force 0.633
           Step           Time
        1810000     3620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51461e+03    9.86009e+03    6.33702e+03    5.93334e+02   -1.38836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70773e+03    4.23314e+04    1.40827e+05   -8.64427e+03   -1.07812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13102e+03   -8.75854e+05    1.75646e+05   -7.00209e+05   -6.21290e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.11627e+02    3.64982e+01    3.45359e-06


DD  step 1814999  vol min/aver 0.570  load imb.: force  7.7%  pme mesh/force 0.627
           Step           Time
        1815000     3630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39868e+03    9.67783e+03    6.33880e+03    5.74065e+02   -1.34784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71463e+03    4.21618e+04    1.39099e+05   -8.64244e+03   -1.07738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08695e+03   -8.77318e+05    1.74613e+05   -7.02705e+05   -6.21029e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11631e+02   -2.11537e+02   -8.44175e+01    3.39731e-06


DD  step 1819999  vol min/aver 0.561  load imb.: force  7.2%  pme mesh/force 0.645
           Step           Time
        1820000     3640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.64040e+03    9.17336e+03    6.23000e+03    5.24189e+02   -1.39361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61510e+03    4.26817e+04    1.39676e+05   -8.66444e+03   -1.07961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00028e+03   -8.79131e+05    1.74978e+05   -7.04153e+05   -6.20824e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.12614e+02   -1.20720e+02    3.51462e-06


DD  step 1824999  vol min/aver 0.574  load imb.: force  8.1%  pme mesh/force 0.651
           Step           Time
        1825000     3650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39708e+03    9.42113e+03    6.22285e+03    5.20094e+02   -1.38944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64515e+03    4.25495e+04    1.39912e+05   -8.65764e+03   -1.08066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10557e+03   -8.79938e+05    1.75577e+05   -7.04361e+05   -6.20572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.12281e+02   -1.57424e+02    3.56701e-06


DD  step 1829999  vol min/aver 0.529  load imb.: force  6.1%  pme mesh/force 0.638
           Step           Time
        1830000     3660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36308e+03    9.60724e+03    6.33991e+03    5.76751e+02   -1.42697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68771e+03    4.24501e+04    1.39334e+05   -8.65565e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04311e+03   -8.77589e+05    1.75028e+05   -7.02561e+05   -6.20334e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.12184e+02    8.80870e+00    3.51485e-06


DD  step 1834999  vol min/aver 0.563  load imb.: force  7.5%  pme mesh/force 0.634
           Step           Time
        1835000     3670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45900e+03    9.59531e+03    6.19619e+03    5.91815e+02   -1.38794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66743e+03    4.22408e+04    1.39513e+05   -8.63240e+03   -1.07805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20353e+03   -8.77602e+05    1.77035e+05   -7.00567e+05   -6.20156e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15954e+02   -2.11047e+02   -7.56765e+01    3.56618e-06


DD  step 1839999  vol min/aver 0.518  load imb.: force  7.7%  pme mesh/force 0.633
           Step           Time
        1840000     3680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27582e+03    9.33445e+03    6.17441e+03    5.40200e+02   -1.37781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70410e+03    4.25516e+04    1.40769e+05   -8.64043e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10289e+03   -8.79364e+05    1.74264e+05   -7.05100e+05   -6.19917e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.11439e+02    3.81597e+01    3.59577e-06


DD  step 1844999  vol min/aver 0.601  load imb.: force  8.5%  pme mesh/force 0.629
           Step           Time
        1845000     3690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40450e+03    9.54225e+03    6.38947e+03    5.65379e+02   -1.34607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66219e+03    4.22867e+04    1.37302e+05   -8.65036e+03   -1.07638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97150e+03   -8.78257e+05    1.75577e+05   -7.02680e+05   -6.19670e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11925e+02   -2.05314e+02    3.64768e-06


DD  step 1849999  vol min/aver 0.595  load imb.: force  7.2%  pme mesh/force 0.643
           Step           Time
        1850000     3700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43226e+03    9.60623e+03    6.21880e+03    5.70865e+02   -1.36030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68830e+03    4.26909e+04    1.38608e+05   -8.63700e+03   -1.07540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11249e+03   -8.75467e+05    1.76588e+05   -6.98879e+05   -6.19409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15155e+02   -2.11271e+02   -1.37740e+01    3.92158e-06


DD  step 1854999  vol min/aver 0.598  load imb.: force  7.3%  pme mesh/force 0.639
           Step           Time
        1855000     3710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31690e+03    9.52905e+03    6.29643e+03    5.20855e+02   -1.41577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71169e+03    4.26433e+04    1.38511e+05   -8.65711e+03   -1.07894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08648e+03   -8.79399e+05    1.74465e+05   -7.04934e+05   -6.19214e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11368e+02   -2.12256e+02   -1.62828e+02    3.66207e-06


DD  step 1859999  vol min/aver 0.520  load imb.: force  6.5%  pme mesh/force 0.640
           Step           Time
        1860000     3720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43160e+03    9.40737e+03    6.23263e+03    5.72099e+02   -1.37428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67338e+03    4.26080e+04    1.39242e+05   -8.65072e+03   -1.07761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19940e+03   -8.77273e+05    1.74165e+05   -7.03107e+05   -6.18964e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10832e+02   -2.11942e+02   -6.51785e+01    3.48709e-06


DD  step 1864999  vol min/aver 0.541  load imb.: force  6.6%  pme mesh/force 0.637
           Step           Time
        1865000     3730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24543e+03    9.71895e+03    6.15735e+03    5.42363e+02   -1.42787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60765e+03    4.25349e+04    1.41510e+05   -8.67706e+03   -1.08086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01370e+03   -8.78633e+05    1.75318e+05   -7.03315e+05   -6.18741e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.13234e+02    1.39551e+02    3.68054e-06


DD  step 1869999  vol min/aver 0.595  load imb.: force  6.6%  pme mesh/force 0.643
           Step           Time
        1870000     3740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48985e+03    9.27945e+03    6.26246e+03    5.29350e+02   -1.39757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68758e+03    4.25868e+04    1.40261e+05   -8.63675e+03   -1.07909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95861e+03   -8.78070e+05    1.75222e+05   -7.02848e+05   -6.18548e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11260e+02    2.25656e+01    3.49763e-06


DD  step 1874999  vol min/aver 0.662  load imb.: force  6.7%  pme mesh/force 0.637
           Step           Time
        1875000     3750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23901e+03    9.61839e+03    6.31015e+03    5.74189e+02   -1.41534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75515e+03    4.26494e+04    1.40504e+05   -8.67927e+03   -1.08074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05000e+03   -8.79136e+05    1.75746e+05   -7.03390e+05   -6.18290e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.13342e+02    8.14513e+01    3.44925e-06


DD  step 1879999  vol min/aver 0.608  load imb.: force  6.7%  pme mesh/force 0.631
           Step           Time
        1880000     3760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37927e+03    9.62709e+03    6.40030e+03    5.85856e+02   -1.40030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67618e+03    4.26158e+04    1.41634e+05   -8.66078e+03   -1.08100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03858e+03   -8.78109e+05    1.76192e+05   -7.01917e+05   -6.18063e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14448e+02   -2.12435e+02    1.59276e+02    3.49228e-06


DD  step 1884999  vol min/aver 0.640  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
        1885000     3770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33510e+03    9.66198e+03    6.34311e+03    6.37561e+02   -1.40037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73131e+03    4.26255e+04    1.40038e+05   -8.62208e+03   -1.07772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08482e+03   -8.76281e+05    1.75649e+05   -7.00632e+05   -6.17849e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.10543e+02    7.73664e+01    3.67091e-06


DD  step 1889999  vol min/aver 0.645  load imb.: force  7.4%  pme mesh/force 0.655
           Step           Time
        1890000     3780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28567e+03    9.47810e+03    6.24028e+03    5.51577e+02   -1.34560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73374e+03    4.25952e+04    1.38982e+05   -8.63715e+03   -1.07794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.89855e+03   -8.78155e+05    1.75659e+05   -7.02496e+05   -6.17612e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11279e+02   -2.44106e+01    3.72480e-06


DD  step 1894999  vol min/aver 0.558  load imb.: force  6.8%  pme mesh/force 0.639
           Step           Time
        1895000     3790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51147e+03    9.56494e+03    6.35338e+03    5.71056e+02   -1.37660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68117e+03    4.26031e+04    1.38603e+05   -8.66894e+03   -1.07834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16636e+03   -8.78329e+05    1.76356e+05   -7.01972e+05   -6.17377e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14742e+02   -2.12835e+02   -7.94235e+01    3.37691e-06


DD  step 1899999  vol min/aver 0.535  load imb.: force  6.3%  pme mesh/force 0.650
           Step           Time
        1900000     3800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48491e+03    9.49053e+03    6.38284e+03    6.29384e+02   -1.43052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73421e+03    4.25312e+04    1.39840e+05   -8.65315e+03   -1.07812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19921e+03   -8.76916e+05    1.75298e+05   -7.01618e+05   -6.17134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.12061e+02    1.55728e+01    3.42513e-06


DD  step 1904999  vol min/aver 0.618  load imb.: force  5.7%  pme mesh/force 0.635
           Step           Time
        1905000     3810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24570e+03    9.46744e+03    6.29855e+03    5.68206e+02   -1.28706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70616e+03    4.27663e+04    1.39840e+05   -8.65841e+03   -1.08050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07859e+03   -8.79473e+05    1.75348e+05   -7.04125e+05   -6.16951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.12319e+02   -3.28648e+01    3.47597e-06


DD  step 1909999  vol min/aver 0.634  load imb.: force  6.9%  pme mesh/force 0.636
           Step           Time
        1910000     3820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40766e+03    9.54087e+03    6.28140e+03    6.00552e+02   -1.36777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75726e+03    4.27305e+04    1.40463e+05   -8.65019e+03   -1.07871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20659e+03   -8.76738e+05    1.76540e+05   -7.00198e+05   -6.16728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15070e+02   -2.11917e+02    6.05408e+01    3.42803e-06


DD  step 1914999  vol min/aver 0.573  load imb.: force  9.5%  pme mesh/force 0.660
           Step           Time
        1915000     3830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35192e+03    9.33038e+03    6.22041e+03    5.90632e+02   -1.38349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66854e+03    4.25842e+04    1.43111e+05   -8.69101e+03   -1.08416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02340e+03   -8.80353e+05    1.74060e+05   -7.06293e+05   -6.16492e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.13919e+02    2.84273e+02    3.45945e-06


DD  step 1919999  vol min/aver 0.559  load imb.: force  6.7%  pme mesh/force 0.629
           Step           Time
        1920000     3840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21774e+03    9.65475e+03    6.29618e+03    5.71175e+02   -1.32349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77473e+03    4.25350e+04    1.41480e+05   -8.66456e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06129e+03   -8.78198e+05    1.76498e+05   -7.01700e+05   -6.16265e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14995e+02   -2.12621e+02    2.64433e+02    3.71643e-06


DD  step 1924999  vol min/aver 0.651  load imb.: force  6.2%  pme mesh/force 0.642
           Step           Time
        1925000     3850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37943e+03    9.43041e+03    6.41534e+03    5.21738e+02   -1.36872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67702e+03    4.25372e+04    1.40903e+05   -8.63058e+03   -1.08076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05919e+03   -8.78839e+05    1.74280e+05   -7.04559e+05   -6.15998e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11037e+02   -2.10958e+02   -2.23262e+01    3.37700e-06


DD  step 1929999  vol min/aver 0.618  load imb.: force  7.1%  pme mesh/force 0.655
           Step           Time
        1930000     3860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36894e+03    9.48523e+03    6.26974e+03    5.82137e+02   -1.37894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67981e+03    4.27692e+04    1.39569e+05   -8.62883e+03   -1.07982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05266e+03   -8.79051e+05    1.74379e+05   -7.04672e+05   -6.15785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11214e+02   -2.10873e+02   -1.37678e+02    3.27955e-06


DD  step 1934999  vol min/aver 0.511  load imb.: force  6.7%  pme mesh/force 0.643
           Step           Time
        1935000     3870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50520e+03    9.52782e+03    6.33101e+03    5.87864e+02   -1.44520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61914e+03    4.25631e+04    1.40417e+05   -8.64969e+03   -1.08053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07772e+03   -8.78999e+05    1.75933e+05   -7.03066e+05   -6.15589e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13986e+02   -2.11892e+02   -7.09236e+01    3.51519e-06


DD  step 1939999  vol min/aver 0.608  load imb.: force  6.0%  pme mesh/force 0.639
           Step           Time
        1940000     3880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48674e+03    9.67386e+03    6.19217e+03    5.83174e+02   -1.44348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62426e+03    4.25622e+04    1.38757e+05   -8.63450e+03   -1.07858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01933e+03   -8.78758e+05    1.75820e+05   -7.02938e+05   -6.15351e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13785e+02   -2.11149e+02   -1.81262e+02    3.38989e-06


DD  step 1944999  vol min/aver 0.582  load imb.: force  6.6%  pme mesh/force 0.651
           Step           Time
        1945000     3890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23796e+03    9.44491e+03    6.15556e+03    5.27446e+02   -1.40972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71164e+03    4.27474e+04    1.38103e+05   -8.61920e+03   -1.07809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16338e+03   -8.79028e+05    1.74805e+05   -7.04223e+05   -6.15154e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11973e+02   -2.10403e+02   -2.33704e+02    3.44431e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 1949999  vol min/aver 0.610! load imb.: force  7.7%  pme mesh/force 0.635
           Step           Time
        1950000     3900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51198e+03    9.47147e+03    6.25364e+03    5.54310e+02   -1.33757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67589e+03    4.25671e+04    1.39063e+05   -8.63780e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15114e+03   -8.78332e+05    1.76204e+05   -7.02128e+05   -6.14919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14471e+02   -2.11311e+02   -6.56485e+00    3.68027e-06


DD  step 1954999  vol min/aver 0.642  load imb.: force  6.9%  pme mesh/force 0.636
           Step           Time
        1955000     3910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31539e+03    9.59322e+03    6.32909e+03    5.80603e+02   -1.42526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64238e+03    4.26296e+04    1.38491e+05   -8.66717e+03   -1.07821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99699e+03   -8.78726e+05    1.75443e+05   -7.03283e+05   -6.14700e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.12749e+02   -7.88226e+01    3.54578e-06


DD  step 1959999  vol min/aver 0.578  load imb.: force  6.5%  pme mesh/force 0.637
           Step           Time
        1960000     3920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41345e+03    9.36124e+03    6.29813e+03    5.22501e+02   -1.38827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62932e+03    4.27086e+04    1.40148e+05   -8.63827e+03   -1.08010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97514e+03   -8.79066e+05    1.75515e+05   -7.03551e+05   -6.14499e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11334e+02   -3.45301e+01    3.46913e-06


DD  step 1964999  vol min/aver 0.610  load imb.: force  6.2%  pme mesh/force 0.645
           Step           Time
        1965000     3930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52229e+03    9.29831e+03    6.27116e+03    5.61902e+02   -1.40263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69397e+03    4.28263e+04    1.39721e+05   -8.66317e+03   -1.08015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.86149e+03   -8.79459e+05    1.76729e+05   -7.02730e+05   -6.14247e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15407e+02   -2.12552e+02   -7.62885e+00    3.72789e-06


DD  step 1969999  vol min/aver 0.619  load imb.: force  6.0%  pme mesh/force 0.643
           Step           Time
        1970000     3940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26147e+03    9.49931e+03    6.31579e+03    5.83592e+02   -1.34247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70164e+03    4.28420e+04    1.39694e+05   -8.65839e+03   -1.07796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06272e+03   -8.77001e+05    1.74978e+05   -7.02023e+05   -6.14006e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.12318e+02    5.47119e+01    3.41868e-06


DD  step 1974999  vol min/aver 0.650  load imb.: force  7.3%  pme mesh/force 0.641
           Step           Time
        1975000     3950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48267e+03    9.20227e+03    6.31815e+03    5.66363e+02   -1.38003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75999e+03    4.29313e+04    1.38116e+05   -8.65924e+03   -1.07853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99702e+03   -8.79199e+05    1.75803e+05   -7.03397e+05   -6.13774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.12360e+02   -9.45471e+01    3.42587e-06


DD  step 1979999  vol min/aver 0.618  load imb.: force  7.4%  pme mesh/force 0.642
           Step           Time
        1980000     3960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37391e+03    9.64333e+03    6.19799e+03    5.53030e+02   -1.37996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68356e+03    4.25532e+04    1.39059e+05   -8.66238e+03   -1.07856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08464e+03   -8.78458e+05    1.75459e+05   -7.02998e+05   -6.13539e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.12514e+02    4.99077e+00    3.54891e-06


DD  step 1984999  vol min/aver 0.617  load imb.: force  6.8%  pme mesh/force 0.644
           Step           Time
        1985000     3970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45334e+03    9.29708e+03    6.31926e+03    5.69441e+02   -1.34472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73353e+03    4.30180e+04    1.39182e+05   -8.64812e+03   -1.07896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11350e+03   -8.78267e+05    1.75565e+05   -7.02701e+05   -6.13337e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.11815e+02   -8.13632e+00    3.40121e-06


DD  step 1989999  vol min/aver 0.622  load imb.: force  8.5%  pme mesh/force 0.644
           Step           Time
        1990000     3980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45953e+03    9.39116e+03    6.36479e+03    5.77229e+02   -1.34728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70590e+03    4.24340e+04    1.40706e+05   -8.67603e+03   -1.08117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97486e+03   -8.79578e+05    1.75154e+05   -7.04425e+05   -6.13093e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.13183e+02    2.92431e+01    3.57918e-06


DD  step 1994999  vol min/aver 0.635  load imb.: force  7.0%  pme mesh/force 0.642
           Step           Time
        1995000     3990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39290e+03    9.46267e+03    6.32912e+03    5.48288e+02   -1.39694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81237e+03    4.25184e+04    1.38717e+05   -8.64383e+03   -1.07714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01045e+03   -8.77387e+05    1.76155e+05   -7.01232e+05   -6.12854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14384e+02   -2.11605e+02   -2.55568e+01    3.64188e-06


DD  step 1999999  vol min/aver 0.602  load imb.: force  7.3%  pme mesh/force 0.645
           Step           Time
        2000000     4000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39740e+03    9.37763e+03    6.30903e+03    5.61060e+02   -1.42734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77912e+03    4.23959e+04    1.40206e+05   -8.63401e+03   -1.07878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98629e+03   -8.77830e+05    1.76071e+05   -7.01759e+05   -6.12652e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14232e+02   -2.11125e+02    5.46984e+01    3.40053e-06


DD  step 2004999  vol min/aver 0.606  load imb.: force  7.7%  pme mesh/force 0.649
           Step           Time
        2005000     4010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32184e+03    9.65648e+03    6.33431e+03    5.86868e+02   -1.35347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69421e+03    4.25087e+04    1.40813e+05   -8.67098e+03   -1.08258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03247e+03   -8.80661e+05    1.73932e+05   -7.06729e+05   -6.12366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.12935e+02    5.96805e+01    3.48259e-06


DD  step 2009999  vol min/aver 0.594  load imb.: force  5.3%  pme mesh/force 0.630
           Step           Time
        2010000     4020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29509e+03    9.47992e+03    6.35432e+03    5.23120e+02   -1.39053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72005e+03    4.22579e+04    1.41521e+05   -8.67509e+03   -1.08131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08137e+03   -8.79140e+05    1.74883e+05   -7.04257e+05   -6.12167e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12113e+02   -2.13137e+02    1.43298e+02    3.45485e-06


DD  step 2014999  vol min/aver 0.598  load imb.: force  7.7%  pme mesh/force 0.639
           Step           Time
        2015000     4030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28604e+03    9.72202e+03    6.21395e+03    6.02699e+02   -1.32356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70738e+03    4.21302e+04    1.38969e+05   -8.65965e+03   -1.07721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13320e+03   -8.77433e+05    1.76218e+05   -7.01215e+05   -6.11956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14496e+02   -2.12380e+02   -2.63630e+01    3.64558e-06


DD  step 2019999  vol min/aver 0.589  load imb.: force  7.9%  pme mesh/force 0.696
           Step           Time
        2020000     4040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37353e+03    9.49213e+03    6.22257e+03    5.40168e+02   -1.28813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67847e+03    4.21482e+04    1.40472e+05   -8.63370e+03   -1.07993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10388e+03   -8.78821e+05    1.74741e+05   -7.04080e+05   -6.11703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11860e+02   -2.11110e+02    4.25443e+01    3.49898e-06


DD  step 2024999  vol min/aver 0.594  load imb.: force  7.1%  pme mesh/force 0.692
           Step           Time
        2025000     4050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32273e+03    9.83675e+03    6.47087e+03    5.83291e+02   -1.36622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68479e+03    4.21869e+04    1.40251e+05   -8.65649e+03   -1.07814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06750e+03   -8.76755e+05    1.75732e+05   -7.01022e+05   -6.11467e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.12225e+02    5.30672e+01    3.61075e-06


DD  step 2029999  vol min/aver 0.569  load imb.: force  6.9%  pme mesh/force 0.643
           Step           Time
        2030000     4060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.13280e+03    9.32075e+03    6.23936e+03    5.85663e+02   -1.36146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67415e+03    4.25381e+04    1.38691e+05   -8.66697e+03   -1.07898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03235e+03   -8.79793e+05    1.74548e+05   -7.05245e+05   -6.11266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11514e+02   -2.12739e+02   -8.19823e+01    3.42227e-06


DD  step 2034999  vol min/aver 0.560  load imb.: force  8.0%  pme mesh/force 0.639
           Step           Time
        2035000     4070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39682e+03    9.76906e+03    6.29971e+03    5.13366e+02   -1.32095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64381e+03    4.20651e+04    1.41148e+05   -8.68104e+03   -1.08065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94129e+03   -8.78873e+05    1.75960e+05   -7.02913e+05   -6.11020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.13429e+02    1.12272e+02    3.55059e-06


DD  step 2039999  vol min/aver 0.556  load imb.: force  7.4%  pme mesh/force 0.653
           Step           Time
        2040000     4080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38978e+03    9.52655e+03    6.11887e+03    5.45206e+02   -1.37396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71508e+03    4.22393e+04    1.37854e+05   -8.61695e+03   -1.07544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10321e+03   -8.76944e+05    1.74772e+05   -7.02172e+05   -6.10823e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.10293e+02   -1.83604e+02    3.78391e-06


DD  step 2044999  vol min/aver 0.567  load imb.: force  7.8%  pme mesh/force 0.647
           Step           Time
        2045000     4090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54053e+03    9.55708e+03    6.14919e+03    5.04300e+02   -1.30354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62190e+03    4.24527e+04    1.41394e+05   -8.66483e+03   -1.08055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10334e+03   -8.78191e+05    1.75043e+05   -7.03148e+05   -6.10577e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.12633e+02    1.11834e+02    3.65974e-06


DD  step 2049999  vol min/aver 0.517  load imb.: force  7.5%  pme mesh/force 0.639
           Step           Time
        2050000     4100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40526e+03    9.36603e+03    6.23815e+03    5.48685e+02   -1.34387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74038e+03    4.24011e+04    1.39019e+05   -8.64618e+03   -1.07688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04343e+03   -8.77113e+05    1.74643e+05   -7.02470e+05   -6.10345e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11684e+02   -2.11720e+02   -6.64147e+01    3.30640e-06


DD  step 2054999  vol min/aver 0.493  load imb.: force  7.5%  pme mesh/force 0.638
           Step           Time
        2055000     4110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40548e+03    9.58716e+03    6.20065e+03    5.75680e+02   -1.32567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72770e+03    4.24607e+04    1.39154e+05   -8.64629e+03   -1.07819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22025e+03   -8.77834e+05    1.75506e+05   -7.02328e+05   -6.10110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11726e+02   -7.58659e+01    3.43029e-06


DD  step 2059999  vol min/aver 0.519  load imb.: force  7.6%  pme mesh/force 0.648
           Step           Time
        2060000     4120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44398e+03    9.46148e+03    6.15426e+03    5.09596e+02   -1.31238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71436e+03    4.26040e+04    1.37658e+05   -8.64584e+03   -1.07754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07623e+03   -8.78881e+05    1.75564e+05   -7.03317e+05   -6.09900e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.11704e+02   -2.37835e+02    3.54882e-06


DD  step 2064999  vol min/aver 0.559  load imb.: force  6.9%  pme mesh/force 0.649
           Step           Time
        2065000     4130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53251e+03    9.17186e+03    6.18995e+03    5.08254e+02   -1.34039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69549e+03    4.25451e+04    1.40646e+05   -8.65026e+03   -1.08177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15939e+03   -8.80310e+05    1.74924e+05   -7.05386e+05   -6.09649e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.11920e+02   -5.32201e+00    3.27851e-06


DD  step 2069999  vol min/aver 0.557  load imb.: force  7.1%  pme mesh/force 0.645
           Step           Time
        2070000     4140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40821e+03    9.49040e+03    6.30513e+03    6.01598e+02   -1.34604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64561e+03    4.25246e+04    1.39348e+05   -8.64113e+03   -1.07863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16352e+03   -8.78131e+05    1.74586e+05   -7.03544e+05   -6.09404e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11583e+02   -2.11474e+02   -1.52589e+02    3.44173e-06


DD  step 2074999  vol min/aver 0.519  load imb.: force  6.5%  pme mesh/force 0.631
           Step           Time
        2075000     4150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39172e+03    9.50777e+03    6.04667e+03    5.17684e+02   -1.28014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73585e+03    4.27205e+04    1.39767e+05   -8.66725e+03   -1.07878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03547e+03   -8.78003e+05    1.75669e+05   -7.02334e+05   -6.09212e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.12752e+02    2.79618e+01    3.56795e-06


DD  step 2079999  vol min/aver 0.554  load imb.: force  7.0%  pme mesh/force 0.630
           Step           Time
        2080000     4160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56856e+03    9.61802e+03    6.28462e+03    5.61075e+02   -1.30421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64361e+03    4.22963e+04    1.39330e+05   -8.68553e+03   -1.07960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08858e+03   -8.79197e+05    1.75775e+05   -7.03422e+05   -6.09008e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.13650e+02   -7.97430e+01    3.45859e-06


DD  step 2084999  vol min/aver 0.531  load imb.: force  6.6%  pme mesh/force 0.648
           Step           Time
        2085000     4170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41599e+03    9.63196e+03    6.09489e+03    5.80714e+02   -1.36901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69026e+03    4.26804e+04    1.39710e+05   -8.61841e+03   -1.07876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06332e+03   -8.77880e+05    1.74825e+05   -7.03055e+05   -6.08783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.10364e+02   -6.10359e+01    3.80408e-06


DD  step 2089999  vol min/aver 0.531  load imb.: force  6.3%  pme mesh/force 0.635
           Step           Time
        2090000     4180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26005e+03    9.39085e+03    6.23104e+03    5.55876e+02   -1.25941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76608e+03    4.26796e+04    1.40656e+05   -8.63676e+03   -1.07763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23104e+03   -8.75758e+05    1.75699e+05   -7.00059e+05   -6.08569e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11260e+02    1.34695e+02    3.56231e-06


DD  step 2094999  vol min/aver 0.573  load imb.: force  6.1%  pme mesh/force 0.643
           Step           Time
        2095000     4190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.55895e+03    9.64489e+03    6.16539e+03    5.76460e+02   -1.37443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70106e+03    4.22329e+04    1.43793e+05   -8.69064e+03   -1.08270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93934e+03   -8.78148e+05    1.75426e+05   -7.02722e+05   -6.08304e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.13901e+02    3.50721e+02    3.47813e-06


DD  step 2099999  vol min/aver 0.631  load imb.: force  6.4%  pme mesh/force 0.641
           Step           Time
        2100000     4200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37136e+03    9.57867e+03    6.29317e+03    5.58342e+02   -1.30206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72292e+03    4.27261e+04    1.39447e+05   -8.63780e+03   -1.07922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17097e+03   -8.78288e+05    1.74813e+05   -7.03475e+05   -6.08053e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11311e+02   -6.59364e+01    3.55699e-06


DD  step 2104999  vol min/aver 0.606  load imb.: force  6.2%  pme mesh/force 0.643
           Step           Time
        2105000     4210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54542e+03    9.21459e+03    6.14923e+03    5.65234e+02   -1.35203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.55481e+03    4.27600e+04    1.40008e+05   -8.65843e+03   -1.07946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01393e+03   -8.78658e+05    1.75816e+05   -7.02842e+05   -6.07870e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.12320e+02   -3.83344e+01    3.77933e-06


DD  step 2109999  vol min/aver 0.564  load imb.: force  8.3%  pme mesh/force 0.632
           Step           Time
        2110000     4220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49285e+03    9.51903e+03    6.17513e+03    4.94196e+02   -1.31500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63101e+03    4.24656e+04    1.40407e+05   -8.62329e+03   -1.08088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10391e+03   -8.79526e+05    1.76308e+05   -7.03218e+05   -6.07663e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14656e+02   -2.10602e+02   -1.66665e+02    3.56295e-06


DD  step 2114999  vol min/aver 0.601  load imb.: force  8.8%  pme mesh/force 0.638
           Step           Time
        2115000     4230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54973e+03    9.54028e+03    6.11013e+03    5.29468e+02   -1.36506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60888e+03    4.26039e+04    1.40271e+05   -8.66111e+03   -1.08121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03396e+03   -8.79993e+05    1.75785e+05   -7.04209e+05   -6.07414e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.12451e+02   -3.17468e+01    3.60170e-06


DD  step 2119999  vol min/aver 0.634  load imb.: force 10.5%  pme mesh/force 0.706
           Step           Time
        2120000     4240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34921e+03    9.32213e+03    6.25599e+03    5.31248e+02   -1.31525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73129e+03    4.28604e+04    1.41112e+05   -8.65025e+03   -1.08082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06906e+03   -8.78550e+05    1.76140e+05   -7.02410e+05   -6.07237e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14356e+02   -2.11919e+02    1.30135e+02    3.73293e-06


DD  step 2124999  vol min/aver 0.550  load imb.: force  6.5%  pme mesh/force 0.633
           Step           Time
        2125000     4250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38496e+03    9.70265e+03    6.26320e+03    5.84531e+02   -1.39561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58921e+03    4.28463e+04    1.39481e+05   -8.65349e+03   -1.07802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94965e+03   -8.77271e+05    1.75404e+05   -7.01867e+05   -6.06969e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.12078e+02   -3.30322e+01    3.55257e-06


DD  step 2129999  vol min/aver 0.590  load imb.: force  6.3%  pme mesh/force 0.635
           Step           Time
        2130000     4260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42374e+03    9.41875e+03    6.12246e+03    4.93485e+02   -1.36400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70445e+03    4.27262e+04    1.40542e+05   -8.62973e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01425e+03   -8.78343e+05    1.74117e+05   -7.04226e+05   -6.06736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.10917e+02   -2.63074e+01    3.52649e-06


DD  step 2134999  vol min/aver 0.551  load imb.: force  6.1%  pme mesh/force 0.643
           Step           Time
        2135000     4270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41217e+03    9.03021e+03    6.17602e+03    5.38052e+02   -1.30962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77901e+03    4.30173e+04    1.39335e+05   -8.63938e+03   -1.08006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09294e+03   -8.79627e+05    1.74233e+05   -7.05394e+05   -6.06537e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.11388e+02   -1.26983e+02    3.56144e-06


DD  step 2139999  vol min/aver 0.618  load imb.: force  8.8%  pme mesh/force 0.642
           Step           Time
        2140000     4280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46117e+03    9.34989e+03    6.29745e+03    5.81409e+02   -1.30180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68245e+03    4.29612e+04    1.39207e+05   -8.62932e+03   -1.07814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05687e+03   -8.77474e+05    1.76425e+05   -7.01049e+05   -6.06321e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14865e+02   -2.10896e+02   -8.50635e+01    3.64635e-06


DD  step 2144999  vol min/aver 0.635  load imb.: force  6.8%  pme mesh/force 0.646
           Step           Time
        2145000     4290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39392e+03    9.53539e+03    6.27594e+03    5.67777e+02   -1.29360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71393e+03    4.25396e+04    1.39044e+05   -8.67389e+03   -1.07794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16991e+03   -8.77668e+05    1.76444e+05   -7.01224e+05   -6.06089e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14899e+02   -2.13078e+02    1.50570e+01    3.52454e-06


DD  step 2149999  vol min/aver 0.590  load imb.: force  8.0%  pme mesh/force 0.639
           Step           Time
        2150000     4300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53583e+03    9.47110e+03    6.18767e+03    4.90820e+02   -1.28802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70866e+03    4.27863e+04    1.39740e+05   -8.67179e+03   -1.07840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07212e+03   -8.77372e+05    1.74317e+05   -7.03054e+05   -6.05818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11103e+02   -2.12975e+02    6.28131e+01    3.37260e-06


DD  step 2154999  vol min/aver 0.589  load imb.: force  6.3%  pme mesh/force 0.641
           Step           Time
        2155000     4310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54642e+03    9.61084e+03    6.25702e+03    5.99948e+02   -1.36528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69197e+03    4.22852e+04    1.39792e+05   -8.63708e+03   -1.07693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12172e+03   -8.76024e+05    1.74295e+05   -7.01729e+05   -6.05589e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.11275e+02    3.63724e+01    3.39354e-06


DD  step 2159999  vol min/aver 0.622  load imb.: force  7.3%  pme mesh/force 0.647
           Step           Time
        2160000     4320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38891e+03    9.64261e+03    6.32817e+03    6.09518e+02   -1.34830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71821e+03    4.25213e+04    1.39351e+05   -8.65383e+03   -1.07771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10405e+03   -8.77046e+05    1.75366e+05   -7.01680e+05   -6.05366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.12095e+02    3.29917e+01    3.58040e-06


DD  step 2164999  vol min/aver 0.609  load imb.: force  7.4%  pme mesh/force 0.640
           Step           Time
        2165000     4330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50923e+03    9.56770e+03    6.34461e+03    5.78114e+02   -1.40569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68225e+03    4.28571e+04    1.38558e+05   -8.67059e+03   -1.07696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18235e+03   -8.76752e+05    1.75670e+05   -7.01082e+05   -6.05168e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.12916e+02   -3.29594e+01    3.56530e-06


DD  step 2169999  vol min/aver 0.603  load imb.: force  8.7%  pme mesh/force 0.634
           Step           Time
        2170000     4340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30157e+03    9.94552e+03    6.18656e+03    5.20805e+02   -1.28756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65009e+03    4.26658e+04    1.40277e+05   -8.65251e+03   -1.08040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02773e+03   -8.78765e+05    1.76636e+05   -7.02129e+05   -6.04936e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15242e+02   -2.12030e+02   -2.51871e+01    3.66458e-06


DD  step 2174999  vol min/aver 0.614  load imb.: force  6.4%  pme mesh/force 0.627
           Step           Time
        2175000     4350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30525e+03    9.66046e+03    6.33675e+03    5.38099e+02   -1.31783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60650e+03    4.22076e+04    1.39867e+05   -8.65864e+03   -1.07976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98991e+03   -8.79220e+05    1.75130e+05   -7.04090e+05   -6.04719e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.12331e+02   -8.55831e+01    3.52937e-06


DD  step 2179999  vol min/aver 0.630  load imb.: force  6.2%  pme mesh/force 0.652
           Step           Time
        2180000     4360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36417e+03    9.57921e+03    6.26897e+03    5.61559e+02   -1.36850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72271e+03    4.25585e+04    1.39005e+05   -8.64192e+03   -1.07785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06654e+03   -8.77729e+05    1.76781e+05   -7.00948e+05   -6.04503e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15500e+02   -2.11512e+02   -2.71385e+01    3.79713e-06


DD  step 2184999  vol min/aver 0.558  load imb.: force  7.4%  pme mesh/force 0.647
           Step           Time
        2185000     4370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40142e+03    9.47084e+03    6.33595e+03    5.70381e+02   -1.35319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64468e+03    4.26706e+04    1.38882e+05   -8.66946e+03   -1.07821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13100e+03   -8.78130e+05    1.75242e+05   -7.02888e+05   -6.04262e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.12861e+02   -2.70652e+01    3.68653e-06


DD  step 2189999  vol min/aver 0.586  load imb.: force  5.9%  pme mesh/force 0.648
           Step           Time
        2190000     4380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42491e+03    9.58444e+03    6.20821e+03    5.09505e+02   -1.43051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65443e+03    4.25625e+04    1.39110e+05   -8.62292e+03   -1.07839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05960e+03   -8.78328e+05    1.74904e+05   -7.03424e+05   -6.04050e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.10584e+02   -9.77647e+01    3.51232e-06


DD  step 2194999  vol min/aver 0.613  load imb.: force  6.3%  pme mesh/force 0.648
           Step           Time
        2195000     4390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48733e+03    9.36715e+03    6.11243e+03    5.74114e+02   -1.31887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69392e+03    4.26096e+04    1.39243e+05   -8.64027e+03   -1.07795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06421e+03   -8.77761e+05    1.74667e+05   -7.03094e+05   -6.03786e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11728e+02   -2.11432e+02   -2.33892e+01    3.58960e-06


DD  step 2199999  vol min/aver 0.593  load imb.: force  7.0%  pme mesh/force 0.641
           Step           Time
        2200000     4400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38374e+03    9.71735e+03    6.16855e+03    5.74837e+02   -1.27730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69130e+03    4.22923e+04    1.40238e+05   -8.63848e+03   -1.07876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05079e+03   -8.77556e+05    1.75560e+05   -7.01996e+05   -6.03579e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11344e+02    5.08505e+01    3.43812e-06


DD  step 2204999  vol min/aver 0.681  load imb.: force  7.0%  pme mesh/force 0.647
           Step           Time
        2205000     4410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53209e+03    9.27238e+03    6.19620e+03    5.89279e+02   -1.28594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70531e+03    4.24374e+04    1.40090e+05   -8.60261e+03   -1.07994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.91554e+03   -8.79090e+05    1.75480e+05   -7.03610e+05   -6.03332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.09594e+02   -1.45452e+02    3.25330e-06


DD  step 2209999  vol min/aver 0.604  load imb.: force  6.9%  pme mesh/force 0.642
           Step           Time
        2210000     4420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48063e+03    9.61467e+03    6.20207e+03    5.66538e+02   -1.33724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72885e+03    4.26044e+04    1.39574e+05   -8.62671e+03   -1.07820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10558e+03   -8.77283e+05    1.77497e+05   -6.99786e+05   -6.03117e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16777e+02   -2.10769e+02   -3.15450e+01    3.48146e-06


DD  step 2214999  vol min/aver 0.585  load imb.: force  6.9%  pme mesh/force 0.647
           Step           Time
        2215000     4430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53359e+03    9.35750e+03    6.03938e+03    5.93260e+02   -1.24481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68002e+03    4.24121e+04    1.41171e+05   -8.61981e+03   -1.08049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06864e+03   -8.78495e+05    1.75714e+05   -7.02781e+05   -6.02844e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.10432e+02   -4.13238e+01    3.46026e-06


DD  step 2219999  vol min/aver 0.560  load imb.: force  9.0%  pme mesh/force 0.637
           Step           Time
        2220000     4440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33440e+03    9.39592e+03    6.13077e+03    5.55202e+02   -1.31924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80902e+03    4.24867e+04    1.38769e+05   -8.66133e+03   -1.07807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00564e+03   -8.78562e+05    1.75002e+05   -7.03560e+05   -6.02656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.12462e+02   -2.93965e+01    3.49762e-06


DD  step 2224999  vol min/aver 0.584  load imb.: force  6.2%  pme mesh/force 0.645
           Step           Time
        2225000     4450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40474e+03    9.64895e+03    6.14767e+03    5.60018e+02   -1.39812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65204e+03    4.23577e+04    1.40092e+05   -8.61840e+03   -1.07930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17196e+03   -8.78281e+05    1.75466e+05   -7.02814e+05   -6.02409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10364e+02   -5.20868e+01    3.34851e-06


DD  step 2229999  vol min/aver 0.551  load imb.: force  7.4%  pme mesh/force 0.649
           Step           Time
        2230000     4460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37064e+03    9.30031e+03    6.19173e+03    4.77192e+02   -1.33434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67864e+03    4.23587e+04    1.41211e+05   -8.64691e+03   -1.08159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00333e+03   -8.79981e+05    1.74485e+05   -7.05496e+05   -6.02208e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11402e+02   -2.11756e+02    8.14565e+01    3.39676e-06


DD  step 2234999  vol min/aver 0.590  load imb.: force  6.4%  pme mesh/force 0.641
           Step           Time
        2235000     4470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40741e+03    9.20222e+03    6.27573e+03    5.52470e+02   -1.34120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69608e+03    4.23008e+04    1.38482e+05   -8.64925e+03   -1.07843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97600e+03   -8.79527e+05    1.74622e+05   -7.04905e+05   -6.01994e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11647e+02   -2.11870e+02   -1.72840e+02    3.62505e-06


DD  step 2239999  vol min/aver 0.553  load imb.: force  6.6%  pme mesh/force 0.659
           Step           Time
        2240000     4480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37977e+03    9.39560e+03    6.14377e+03    5.74208e+02   -1.34137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74857e+03    4.28354e+04    1.41680e+05   -8.65235e+03   -1.08072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15538e+03   -8.77805e+05    1.75407e+05   -7.02398e+05   -6.01734e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.12022e+02    8.33098e+01    3.48255e-06


DD  step 2244999  vol min/aver 0.603  load imb.: force  6.9%  pme mesh/force 0.648
           Step           Time
        2245000     4490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54133e+03    9.90350e+03    6.16741e+03    6.11427e+02   -1.36219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70544e+03    4.24598e+04    1.40812e+05   -8.63604e+03   -1.07820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13940e+03   -8.75859e+05    1.76244e+05   -6.99614e+05   -6.01511e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14543e+02   -2.11225e+02    1.09727e+02    3.48379e-06


DD  step 2249999  vol min/aver 0.576  load imb.: force  6.4%  pme mesh/force 0.645
           Step           Time
        2250000     4500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33464e+03    9.42111e+03    6.17814e+03    5.58362e+02   -1.41237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70736e+03    4.24605e+04    1.38564e+05   -8.62800e+03   -1.07842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15398e+03   -8.79088e+05    1.75951e+05   -7.03136e+05   -6.01321e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.10832e+02   -2.06016e+02    3.49867e-06


DD  step 2254999  vol min/aver 0.580  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
        2255000     4510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29390e+03    9.61149e+03    6.09744e+03    5.48897e+02   -1.40416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58373e+03    4.24423e+04    1.39823e+05   -8.64852e+03   -1.08110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00499e+03   -8.80747e+05    1.75528e+05   -7.05220e+05   -6.01073e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11835e+02   -9.60318e+01    3.49557e-06


DD  step 2259999  vol min/aver 0.638  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
        2260000     4520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45594e+03    9.54608e+03    6.22927e+03    5.66332e+02   -1.37296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.57040e+03    4.25202e+04    1.39457e+05   -8.66003e+03   -1.07916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16564e+03   -8.78683e+05    1.74857e+05   -7.03826e+05   -6.00840e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12066e+02   -2.12399e+02   -8.98985e+01    3.67523e-06


DD  step 2264999  vol min/aver 0.591  load imb.: force  7.7%  pme mesh/force 0.625
           Step           Time
        2265000     4530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37896e+03    9.96406e+03    6.18722e+03    6.26110e+02   -1.38272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76963e+03    4.27119e+04    1.38682e+05   -8.67289e+03   -1.07638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98279e+03   -8.76137e+05    1.75295e+05   -7.00842e+05   -6.00580e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.13029e+02    1.10962e+02    3.70468e-06


DD  step 2269999  vol min/aver 0.608  load imb.: force  7.5%  pme mesh/force 0.645
           Step           Time
        2270000     4540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35051e+03    9.46806e+03    6.26691e+03    5.50082e+02   -1.36772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71312e+03    4.25736e+04    1.39508e+05   -8.66496e+03   -1.07853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07818e+03   -8.78058e+05    1.75885e+05   -7.02173e+05   -6.00394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.12640e+02    3.74872e+01    3.80548e-06


DD  step 2274999  vol min/aver 0.592  load imb.: force  9.3%  pme mesh/force 0.651
           Step           Time
        2275000     4550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44950e+03    9.54079e+03    6.18024e+03    5.23924e+02   -1.34636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63235e+03    4.27728e+04    1.39407e+05   -8.66427e+03   -1.07948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08875e+03   -8.78896e+05    1.74438e+05   -7.04458e+05   -6.00149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.12606e+02   -9.03778e+01    3.50164e-06


DD  step 2279999  vol min/aver 0.648  load imb.: force  8.1%  pme mesh/force 0.647
           Step           Time
        2280000     4560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42457e+03    9.69316e+03    6.22402e+03    5.85649e+02   -1.30092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65714e+03    4.27928e+04    1.40027e+05   -8.66364e+03   -1.07862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05523e+03   -8.77126e+05    1.75065e+05   -7.02061e+05   -5.99950e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.12575e+02    7.31584e+01    3.51061e-06


DD  step 2284999  vol min/aver 0.593  load imb.: force  6.9%  pme mesh/force 0.630
           Step           Time
        2285000     4570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51202e+03    9.31473e+03    6.20020e+03    5.65008e+02   -1.31346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64546e+03    4.27378e+04    1.40419e+05   -8.67418e+03   -1.08018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16901e+03   -8.78604e+05    1.76623e+05   -7.01981e+05   -5.99752e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15219e+02   -2.13092e+02    4.18225e+01    3.48930e-06


DD  step 2289999  vol min/aver 0.568  load imb.: force  9.6%  pme mesh/force 0.684
           Step           Time
        2290000     4580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35016e+03    9.26408e+03    6.16748e+03    4.92603e+02   -1.32282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62765e+03    4.28268e+04    1.39054e+05   -8.60916e+03   -1.07777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04105e+03   -8.77876e+05    1.73930e+05   -7.03947e+05   -5.99495e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.09914e+02   -1.27857e+02    3.49547e-06


DD  step 2294999  vol min/aver 0.500  load imb.: force  7.8%  pme mesh/force 0.645
           Step           Time
        2295000     4590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38019e+03    9.36069e+03    6.25258e+03    5.91983e+02   -1.34915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68149e+03    4.27509e+04    1.38956e+05   -8.64596e+03   -1.07798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95438e+03   -8.78051e+05    1.75899e+05   -7.02152e+05   -5.99297e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13926e+02   -2.11710e+02   -5.76535e+01    3.59715e-06


DD  step 2299999  vol min/aver 0.532  load imb.: force  7.2%  pme mesh/force 0.642
           Step           Time
        2300000     4600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21898e+03    9.41425e+03    6.26160e+03    5.66089e+02   -1.38586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66876e+03    4.24882e+04    1.39535e+05   -8.63639e+03   -1.07795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07811e+03   -8.77745e+05    1.74169e+05   -7.03576e+05   -5.99040e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.11242e+02    1.77050e+01    3.37371e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 2304999  vol min/aver 0.613! load imb.: force  7.3%  pme mesh/force 0.638
           Step           Time
        2305000     4610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46113e+03    9.52141e+03    6.16019e+03    5.23356e+02   -1.39262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64267e+03    4.27585e+04    1.40286e+05   -8.63387e+03   -1.07863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14722e+03   -8.77157e+05    1.75787e+05   -7.01369e+05   -5.98805e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.11119e+02   -3.07464e+01    3.35512e-06


DD  step 2309999  vol min/aver 0.612  load imb.: force  7.2%  pme mesh/force 0.642
           Step           Time
        2310000     4620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35014e+03    9.66876e+03    6.23821e+03    5.12045e+02   -1.38212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68176e+03    4.24698e+04    1.40446e+05   -8.67824e+03   -1.08083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98629e+03   -8.79537e+05    1.76060e+05   -7.03477e+05   -5.98584e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14214e+02   -2.13292e+02    8.96152e+01    3.61156e-06


DD  step 2314999  vol min/aver 0.624  load imb.: force  6.5%  pme mesh/force 0.649
           Step           Time
        2315000     4630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37115e+03    9.23268e+03    6.24666e+03    6.15433e+02   -1.40299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74412e+03    4.29468e+04    1.38533e+05   -8.62185e+03   -1.07669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23817e+03   -8.76786e+05    1.74600e+05   -7.02186e+05   -5.98348e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11607e+02   -2.10532e+02   -9.96091e+01    3.56124e-06


DD  step 2319999  vol min/aver 0.590  load imb.: force  7.5%  pme mesh/force 0.640
           Step           Time
        2320000     4640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34583e+03    9.29952e+03    6.09819e+03    5.58037e+02   -1.34299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67866e+03    4.26818e+04    1.40787e+05   -8.63745e+03   -1.08055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04586e+03   -8.79039e+05    1.75318e+05   -7.03722e+05   -5.98130e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11294e+02    4.09703e+01    3.42038e-06


DD  step 2324999  vol min/aver 0.546  load imb.: force  6.9%  pme mesh/force 0.655
           Step           Time
        2325000     4650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41186e+03    9.33327e+03    6.34048e+03    5.76156e+02   -1.35701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69203e+03    4.27363e+04    1.38623e+05   -8.64364e+03   -1.07749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08697e+03   -8.77691e+05    1.75608e+05   -7.02083e+05   -5.97904e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11596e+02   -1.49154e+02    3.55258e-06


DD  step 2329999  vol min/aver 0.539  load imb.: force  8.1%  pme mesh/force 0.652
           Step           Time
        2330000     4660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46580e+03    9.48094e+03    6.30592e+03    5.65612e+02   -1.43986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73953e+03    4.26419e+04    1.39673e+05   -8.64642e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87707e+03   -8.79174e+05    1.76430e+05   -7.02744e+05   -5.97664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14874e+02   -2.11732e+02    5.13819e+01    3.41012e-06


DD  step 2334999  vol min/aver 0.619  load imb.: force  8.2%  pme mesh/force 0.653
           Step           Time
        2335000     4670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27553e+03    9.41093e+03    6.17007e+03    5.87246e+02   -1.31476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63623e+03    4.26429e+04    1.40849e+05   -8.63964e+03   -1.08079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06357e+03   -8.79111e+05    1.75645e+05   -7.03466e+05   -5.97420e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11401e+02   -4.03122e+01    3.41784e-06


DD  step 2339999  vol min/aver 0.532  load imb.: force  6.7%  pme mesh/force 0.637
           Step           Time
        2340000     4680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51336e+03    9.57101e+03    6.17354e+03    5.41532e+02   -1.31111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66886e+03    4.22763e+04    1.40126e+05   -8.62895e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23122e+03   -8.77434e+05    1.77414e+05   -7.00020e+05   -5.97157e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16630e+02   -2.10879e+02    1.59641e+01    3.66971e-06


DD  step 2344999  vol min/aver 0.599  load imb.: force  7.7%  pme mesh/force 0.651
           Step           Time
        2345000     4690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35657e+03    9.44304e+03    6.29203e+03    5.45346e+02   -1.33789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74226e+03    4.25246e+04    1.39458e+05   -8.66788e+03   -1.07903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07786e+03   -8.78596e+05    1.75304e+05   -7.03292e+05   -5.96926e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.12783e+02    7.02746e+01    3.57491e-06


DD  step 2349999  vol min/aver 0.618  load imb.: force  6.9%  pme mesh/force 0.643
           Step           Time
        2350000     4700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41260e+03    9.35421e+03    6.17182e+03    5.33006e+02   -1.40016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63243e+03    4.26944e+04    1.39234e+05   -8.66831e+03   -1.07946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08489e+03   -8.79407e+05    1.75118e+05   -7.04290e+05   -5.96688e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.12804e+02   -1.25622e+02    3.20127e-06


DD  step 2354999  vol min/aver 0.597  load imb.: force  7.7%  pme mesh/force 0.643
           Step           Time
        2355000     4710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40724e+03    9.69570e+03    6.27082e+03    5.84791e+02   -1.37949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65946e+03    4.22927e+04    1.40128e+05   -8.64520e+03   -1.08083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95688e+03   -8.79862e+05    1.75290e+05   -7.04572e+05   -5.96493e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11672e+02   -4.78610e+01    3.55206e-06


DD  step 2359999  vol min/aver 0.505  load imb.: force  6.8%  pme mesh/force 0.659
           Step           Time
        2360000     4720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48007e+03    9.57168e+03    6.17418e+03    5.65026e+02   -1.37488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68020e+03    4.23500e+04    1.39452e+05   -8.69619e+03   -1.08098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09166e+03   -8.80690e+05    1.74793e+05   -7.05896e+05   -5.96266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11953e+02   -2.14174e+02   -9.78342e+01    3.65410e-06


DD  step 2364999  vol min/aver 0.598  load imb.: force  7.5%  pme mesh/force 0.637
           Step           Time
        2365000     4730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26875e+03    9.53833e+03    6.19241e+03    5.50364e+02   -1.36367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66046e+03    4.25769e+04    1.40570e+05   -8.66952e+03   -1.07840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99489e+03   -8.77079e+05    1.74800e+05   -7.02278e+05   -5.96083e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.12864e+02    9.00415e+01    3.63371e-06


DD  step 2369999  vol min/aver 0.559  load imb.: force  7.5%  pme mesh/force 0.644
           Step           Time
        2370000     4740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.12905e+03    9.60524e+03    6.19160e+03    5.92608e+02   -1.35311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66160e+03    4.25478e+04    1.40212e+05   -8.66560e+03   -1.07955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02832e+03   -8.78605e+05    1.74886e+05   -7.03719e+05   -5.95832e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12118e+02   -2.12671e+02    4.83605e+01    3.44441e-06


DD  step 2374999  vol min/aver 0.617  load imb.: force  5.4%  pme mesh/force 0.637
           Step           Time
        2375000     4750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41862e+03    9.59293e+03    6.29062e+03    6.03929e+02   -1.42223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65132e+03    4.24693e+04    1.40519e+05   -8.65283e+03   -1.08035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96794e+03   -8.78915e+05    1.75941e+05   -7.02974e+05   -5.95614e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14001e+02   -2.12046e+02   -3.08520e+01    3.48950e-06


DD  step 2379999  vol min/aver 0.559  load imb.: force  8.3%  pme mesh/force 0.647
           Step           Time
        2380000     4760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38310e+03    9.73186e+03    6.23502e+03    5.73419e+02   -1.35480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64785e+03    4.21779e+04    1.39283e+05   -8.64962e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02810e+03   -8.78551e+05    1.74853e+05   -7.03698e+05   -5.95376e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.11889e+02    9.00848e+00    3.37620e-06


DD  step 2384999  vol min/aver 0.507  load imb.: force  7.0%  pme mesh/force 0.654
           Step           Time
        2385000     4770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45157e+03    9.34125e+03    6.46457e+03    5.70961e+02   -1.37253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66852e+03    4.24042e+04    1.37668e+05   -8.65854e+03   -1.07551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07541e+03   -8.76895e+05    1.74076e+05   -7.02820e+05   -5.95215e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10672e+02   -2.12325e+02   -1.83131e+02    3.52280e-06


DD  step 2389999  vol min/aver 0.510  load imb.: force  7.3%  pme mesh/force 0.628
           Step           Time
        2390000     4780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40911e+03    9.38819e+03    6.13524e+03    5.65560e+02   -1.37436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74409e+03    4.22648e+04    1.39569e+05   -8.68164e+03   -1.07769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07399e+03   -8.77599e+05    1.75439e+05   -7.02160e+05   -5.94969e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.13458e+02    4.35318e+01    3.45431e-06


DD  step 2394999  vol min/aver 0.572  load imb.: force  7.6%  pme mesh/force 0.642
           Step           Time
        2395000     4790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52891e+03    9.43697e+03    6.21387e+03    5.89421e+02   -1.32207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64301e+03    4.26171e+04    1.39615e+05   -8.65635e+03   -1.07888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00676e+03   -8.78204e+05    1.75410e+05   -7.02794e+05   -5.94737e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.12218e+02   -5.50526e+01    3.14426e-06


DD  step 2399999  vol min/aver 0.603  load imb.: force  6.6%  pme mesh/force 0.641
           Step           Time
        2400000     4800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26457e+03    9.80069e+03    6.29653e+03    5.69911e+02   -1.38950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70422e+03    4.22194e+04    1.38698e+05   -8.64495e+03   -1.07597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03588e+03   -8.76415e+05    1.75042e+05   -7.01373e+05   -5.94508e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12397e+02   -2.11660e+02   -1.00675e+02    3.39913e-06


DD  step 2404999  vol min/aver 0.569  load imb.: force  7.3%  pme mesh/force 0.638
           Step           Time
        2405000     4810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21243e+03    9.64118e+03    6.24334e+03    5.83652e+02   -1.32336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69453e+03    4.26857e+04    1.41832e+05   -8.65830e+03   -1.08241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87466e+03   -8.79629e+05    1.75511e+05   -7.04118e+05   -5.94284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.12314e+02    1.62987e+02    3.33696e-06


DD  step 2409999  vol min/aver 0.603  load imb.: force  5.7%  pme mesh/force 0.642
           Step           Time
        2410000     4820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51321e+03    9.84071e+03    6.24889e+03    5.16961e+02   -1.39773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68125e+03    4.22913e+04    1.41054e+05   -8.67813e+03   -1.07912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97691e+03   -8.77070e+05    1.76194e+05   -7.00876e+05   -5.94065e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14452e+02   -2.13286e+02    1.34538e+02    3.64435e-06


DD  step 2414999  vol min/aver 0.594  load imb.: force  7.5%  pme mesh/force 0.644
           Step           Time
        2415000     4830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54646e+03    9.46838e+03    6.27376e+03    5.76130e+02   -1.35906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61201e+03    4.24768e+04    1.40709e+05   -8.66757e+03   -1.08149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95804e+03   -8.79891e+05    1.74683e+05   -7.05208e+05   -5.93827e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11755e+02   -2.12768e+02   -1.27399e+01    3.36759e-06


DD  step 2419999  vol min/aver 0.563  load imb.: force  7.8%  pme mesh/force 0.642
           Step           Time
        2420000     4840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47912e+03    9.79348e+03    6.21546e+03    5.71398e+02   -1.36051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62952e+03    4.20301e+04    1.39213e+05   -8.64476e+03   -1.07789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15868e+03   -8.77808e+05    1.74938e+05   -7.02870e+05   -5.93629e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.11651e+02   -1.62466e+02    3.24213e-06


DD  step 2424999  vol min/aver 0.595  load imb.: force  7.7%  pme mesh/force 0.640
           Step           Time
        2425000     4850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37855e+03    9.63604e+03    6.17912e+03    6.18155e+02   -1.40650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66210e+03    4.26525e+04    1.40320e+05   -8.67881e+03   -1.07983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95785e+03   -8.78513e+05    1.75687e+05   -7.02826e+05   -5.93419e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.13319e+02   -2.57687e+01    3.74478e-06


DD  step 2429999  vol min/aver 0.554  load imb.: force  6.3%  pme mesh/force 0.636
           Step           Time
        2430000     4860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32865e+03    9.41591e+03    6.34715e+03    4.88800e+02   -1.37191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72382e+03    4.25497e+04    1.38195e+05   -8.64842e+03   -1.07769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08527e+03   -8.78580e+05    1.76781e+05   -7.01800e+05   -5.93224e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15500e+02   -2.11830e+02   -1.35280e+02    3.70734e-06


DD  step 2434999  vol min/aver 0.555  load imb.: force  6.6%  pme mesh/force 0.645
           Step           Time
        2435000     4870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61032e+03    9.74445e+03    6.27571e+03    5.04681e+02   -1.44182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.56648e+03    4.24722e+04    1.40668e+05   -8.67122e+03   -1.08081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02720e+03   -8.79051e+05    1.75509e+05   -7.03542e+05   -5.92954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.12947e+02   -2.98450e+01    3.66010e-06


DD  step 2439999  vol min/aver 0.603  load imb.: force  8.3%  pme mesh/force 0.639
           Step           Time
        2440000     4880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48927e+03    9.50374e+03    6.33822e+03    6.52772e+02   -1.36115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69029e+03    4.25238e+04    1.40256e+05   -8.63981e+03   -1.07952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03363e+03   -8.78036e+05    1.76459e+05   -7.01577e+05   -5.92766e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14926e+02   -2.11409e+02    8.82220e+01    3.69963e-06


DD  step 2444999  vol min/aver 0.585  load imb.: force  7.2%  pme mesh/force 0.653
           Step           Time
        2445000     4890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38649e+03    9.43000e+03    6.19901e+03    5.40962e+02   -1.39861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66678e+03    4.26911e+04    1.41017e+05   -8.62567e+03   -1.08121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10270e+03   -8.79202e+05    1.74598e+05   -7.04604e+05   -5.92526e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11604e+02   -2.10718e+02    1.50721e+01    3.54011e-06


DD  step 2449999  vol min/aver 0.556  load imb.: force  7.5%  pme mesh/force 0.630
           Step           Time
        2450000     4900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22843e+03    9.34788e+03    6.31572e+03    5.41775e+02   -1.38425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72976e+03    4.23314e+04    1.38435e+05   -8.65407e+03   -1.07708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16064e+03   -8.78024e+05    1.73761e+05   -7.04263e+05   -5.92279e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.12107e+02   -7.00115e+01    3.55705e-06


DD  step 2454999  vol min/aver 0.531  load imb.: force  6.4%  pme mesh/force 0.639
           Step           Time
        2455000     4910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47797e+03    9.60015e+03    6.23963e+03    5.85065e+02   -1.37206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78165e+03    4.22742e+04    1.39211e+05   -8.68444e+03   -1.07997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04479e+03   -8.79809e+05    1.76052e+05   -7.03756e+05   -5.92048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14200e+02   -2.13596e+02    4.41331e+01    3.55657e-06


DD  step 2459999  vol min/aver 0.552  load imb.: force  6.5%  pme mesh/force 0.638
           Step           Time
        2460000     4920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27549e+03    9.63384e+03    6.34665e+03    5.30528e+02   -1.40295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66194e+03    4.28864e+04    1.40520e+05   -8.67497e+03   -1.08033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18124e+03   -8.78371e+05    1.75201e+05   -7.03170e+05   -5.91814e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.13131e+02    1.26940e+02    3.38947e-06


DD  step 2464999  vol min/aver 0.489  load imb.: force  8.1%  pme mesh/force 0.631
           Step           Time
        2465000     4930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29425e+03    9.44416e+03    6.30949e+03    5.73300e+02   -1.43204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66788e+03    4.25317e+04    1.41143e+05   -8.65041e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16841e+03   -8.77418e+05    1.74948e+05   -7.02470e+05   -5.91603e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11928e+02    1.76746e+02    3.57995e-06


DD  step 2469999  vol min/aver 0.576  load imb.: force  8.1%  pme mesh/force 0.637
           Step           Time
        2470000     4940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48643e+03    9.56305e+03    6.33849e+03    5.87559e+02   -1.42592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76894e+03    4.24068e+04    1.41089e+05   -8.64811e+03   -1.08074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07586e+03   -8.78497e+05    1.75231e+05   -7.03266e+05   -5.91324e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.11815e+02    1.04142e+02    3.37753e-06


DD  step 2474999  vol min/aver 0.564  load imb.: force  8.1%  pme mesh/force 0.643
           Step           Time
        2475000     4950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25835e+03    9.88570e+03    6.18362e+03    5.73404e+02   -1.31527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79446e+03    4.26441e+04    1.39485e+05   -8.65587e+03   -1.07724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10265e+03   -8.76284e+05    1.75745e+05   -7.00539e+05   -5.91132e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.12195e+02    8.51668e+01    3.54380e-06


DD  step 2479999  vol min/aver 0.579  load imb.: force  7.0%  pme mesh/force 0.658
           Step           Time
        2480000     4960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.62577e+03    9.43235e+03    6.21223e+03    5.46292e+02   -1.33394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70758e+03    4.21863e+04    1.40084e+05   -8.66709e+03   -1.07916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.91247e+03   -8.78451e+05    1.75544e+05   -7.02907e+05   -5.90926e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.12745e+02    1.02327e+01    3.70533e-06


DD  step 2484999  vol min/aver 0.613  load imb.: force  5.7%  pme mesh/force 0.638
           Step           Time
        2485000     4970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35657e+03    9.52749e+03    6.24454e+03    5.99245e+02   -1.33661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58692e+03    4.23173e+04    1.39780e+05   -8.64204e+03   -1.07882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05407e+03   -8.78330e+05    1.75941e+05   -7.02389e+05   -5.90691e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14001e+02   -2.11518e+02   -9.28331e+01    3.56013e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 2489999  vol min/aver 0.543! load imb.: force  6.8%  pme mesh/force 0.642
           Step           Time
        2490000     4980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.59369e+03    9.61591e+03    6.26408e+03    5.97450e+02   -1.39124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66476e+03    4.20225e+04    1.40591e+05   -8.61547e+03   -1.07859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13369e+03   -8.77110e+05    1.76145e+05   -7.00964e+05   -5.90458e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14366e+02   -2.10221e+02   -2.47241e+01    3.56236e-06


DD  step 2494999  vol min/aver 0.545  load imb.: force  7.2%  pme mesh/force 0.637
           Step           Time
        2495000     4990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51661e+03    9.30004e+03    6.30783e+03    5.10750e+02   -1.44213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74199e+03    4.24156e+04    1.39616e+05   -8.66921e+03   -1.07779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03717e+03   -8.77457e+05    1.75913e+05   -7.01543e+05   -5.90232e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.12849e+02    7.00646e+01    3.52609e-06


DD  step 2499999  vol min/aver 0.555  load imb.: force  7.4%  pme mesh/force 0.653
           Step           Time
        2500000     5000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28766e+03    9.36466e+03    6.26141e+03    6.06743e+02   -1.41997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74161e+03    4.23206e+04    1.40245e+05   -8.65582e+03   -1.08101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08902e+03   -8.80173e+05    1.74201e+05   -7.05972e+05   -5.89972e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.12192e+02    2.67158e+01    3.25051e-06


DD  step 2504999  vol min/aver 0.551  load imb.: force  6.9%  pme mesh/force 0.635
           Step           Time
        2505000     5010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35550e+03    9.44524e+03    6.23025e+03    5.49309e+02   -1.37243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75295e+03    4.25523e+04    1.40617e+05   -8.66358e+03   -1.07988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05067e+03   -8.78366e+05    1.75558e+05   -7.02809e+05   -5.89757e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.12572e+02    1.35053e+02    3.72201e-06


DD  step 2509999  vol min/aver 0.496  load imb.: force  7.5%  pme mesh/force 0.633
           Step           Time
        2510000     5020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57666e+03    9.52727e+03    6.26854e+03    6.25331e+02   -1.41348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61922e+03    4.21412e+04    1.38364e+05   -8.65718e+03   -1.07694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01787e+03   -8.77869e+05    1.75240e+05   -7.02629e+05   -5.89532e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.12259e+02   -2.17062e+02    3.56310e-06


DD  step 2514999  vol min/aver 0.493  load imb.: force  8.2%  pme mesh/force 0.646
           Step           Time
        2515000     5030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41747e+03    9.45958e+03    6.31723e+03    5.27501e+02   -1.35889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76735e+03    4.20789e+04    1.39994e+05   -8.65579e+03   -1.07897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06153e+03   -8.78364e+05    1.75026e+05   -7.03338e+05   -5.89336e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.12191e+02    2.55514e+01    3.54391e-06


DD  step 2519999  vol min/aver 0.646  load imb.: force  6.6%  pme mesh/force 0.645
           Step           Time
        2520000     5040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33208e+03    9.32700e+03    6.35715e+03    5.36794e+02   -1.30004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77486e+03    4.22189e+04    1.41000e+05   -8.65118e+03   -1.08115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10767e+03   -8.79445e+05    1.74398e+05   -7.05047e+05   -5.89106e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11248e+02   -2.11965e+02    8.68633e+01    3.45975e-06


DD  step 2524999  vol min/aver 0.590  load imb.: force  6.7%  pme mesh/force 0.648
           Step           Time
        2525000     5050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29573e+03    9.59828e+03    6.39351e+03    5.99477e+02   -1.46808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62846e+03    4.21695e+04    1.40014e+05   -8.63371e+03   -1.07973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98051e+03   -8.79153e+05    1.73860e+05   -7.05293e+05   -5.88886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.11111e+02   -1.88631e+01    3.36292e-06


DD  step 2529999  vol min/aver 0.565  load imb.: force  8.0%  pme mesh/force 0.628
           Step           Time
        2530000     5060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51366e+03    9.65680e+03    6.42930e+03    5.46862e+02   -1.34630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60120e+03    4.17913e+04    1.40781e+05   -8.64825e+03   -1.08010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01627e+03   -8.78755e+05    1.74825e+05   -7.03930e+05   -5.88643e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.11821e+02   -2.27095e+01    3.48518e-06


DD  step 2534999  vol min/aver 0.571  load imb.: force  9.4%  pme mesh/force 0.526
           Step           Time
        2535000     5070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43166e+03    9.93285e+03    6.36825e+03    5.35948e+02   -1.41076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71735e+03    4.20047e+04    1.38900e+05   -8.65340e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.30316e+03   -8.77927e+05    1.77121e+05   -7.00806e+05   -5.88433e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16107e+02   -2.12074e+02    1.83662e+01    3.41227e-06


DD  step 2539999  vol min/aver 0.600  load imb.: force  7.6%  pme mesh/force 0.658
           Step           Time
        2540000     5080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51263e+03    9.30929e+03    6.25657e+03    5.90844e+02   -1.37733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78400e+03    4.21206e+04    1.40886e+05   -8.66929e+03   -1.07952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09704e+03   -8.78012e+05    1.74019e+05   -7.03993e+05   -5.88217e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.12852e+02    1.48992e+02    3.65641e-06


DD  step 2544999  vol min/aver 0.589  load imb.: force 10.5%  pme mesh/force 0.693
           Step           Time
        2545000     5090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33613e+03    9.38378e+03    6.22145e+03    5.28436e+02   -1.36341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62417e+03    4.23018e+04    1.40662e+05   -8.64102e+03   -1.08098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04858e+03   -8.79879e+05    1.75394e+05   -7.04485e+05   -5.88024e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11468e+02   -3.91555e+01    3.41067e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 2549999  vol min/aver 0.566! load imb.: force  9.0%  pme mesh/force 0.697
           Step           Time
        2550000     5100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41089e+03    9.44087e+03    6.26534e+03    5.45828e+02   -1.42625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67513e+03    4.19361e+04    1.41139e+05   -8.64824e+03   -1.08032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92328e+03   -8.79063e+05    1.74383e+05   -7.04679e+05   -5.87796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11221e+02   -2.11821e+02    3.76318e+01    3.51834e-06


DD  step 2554999  vol min/aver 0.578  load imb.: force  6.6%  pme mesh/force 0.636
           Step           Time
        2555000     5110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35664e+03    9.39187e+03    6.31419e+03    5.34757e+02   -1.42302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61141e+03    4.25186e+04    1.39718e+05   -8.64946e+03   -1.07880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02897e+03   -8.78400e+05    1.75328e+05   -7.03072e+05   -5.87563e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.11881e+02    1.84404e+01    3.63840e-06


DD  step 2559999  vol min/aver 0.616  load imb.: force  7.1%  pme mesh/force 0.644
           Step           Time
        2560000     5120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42232e+03    9.30163e+03    6.18035e+03    5.34778e+02   -1.33419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59328e+03    4.22185e+04    1.40813e+05   -8.65051e+03   -1.08195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04138e+03   -8.80834e+05    1.74851e+05   -7.05984e+05   -5.87335e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.11932e+02   -1.37507e+02    3.63552e-06


DD  step 2564999  vol min/aver 0.568  load imb.: force  7.6%  pme mesh/force 0.662
           Step           Time
        2565000     5130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40781e+03    9.58333e+03    6.21955e+03    5.27781e+02   -1.31514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69198e+03    4.22189e+04    1.39310e+05   -8.63263e+03   -1.07741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20172e+03   -8.77195e+05    1.75629e+05   -7.01566e+05   -5.87090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.11058e+02    5.63576e+00    3.79123e-06


DD  step 2569999  vol min/aver 0.602  load imb.: force  7.3%  pme mesh/force 0.633
           Step           Time
        2570000     5140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48694e+03    9.64441e+03    6.24780e+03    5.80375e+02   -1.35282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72011e+03    4.25264e+04    1.39791e+05   -8.64377e+03   -1.07840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08332e+03   -8.77318e+05    1.76063e+05   -7.01256e+05   -5.86871e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14218e+02   -2.11602e+02   -4.82541e+01    3.74749e-06


DD  step 2574999  vol min/aver 0.638  load imb.: force  8.8%  pme mesh/force 0.643
           Step           Time
        2575000     5150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25859e+03    9.31248e+03    6.28115e+03    5.30449e+02   -1.30030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72054e+03    4.25443e+04    1.40029e+05   -8.67835e+03   -1.08177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00013e+03   -8.81073e+05    1.75190e+05   -7.05882e+05   -5.86680e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.13297e+02    3.75961e-01    3.62024e-06


DD  step 2579999  vol min/aver 0.591  load imb.: force  9.0%  pme mesh/force 0.649
           Step           Time
        2580000     5160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42201e+03    9.77293e+03    6.29036e+03    5.63591e+02   -1.46006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.54326e+03    4.25623e+04    1.39175e+05   -8.66056e+03   -1.07808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05943e+03   -8.77809e+05    1.75704e+05   -7.02105e+05   -5.86434e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.12425e+02   -8.30818e+01    3.59155e-06


DD  step 2584999  vol min/aver 0.575  load imb.: force  6.3%  pme mesh/force 0.637
           Step           Time
        2585000     5170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42829e+03    9.80913e+03    6.17919e+03    5.74716e+02   -1.37879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64560e+03    4.20811e+04    1.39978e+05   -8.65757e+03   -1.07812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08918e+03   -8.77374e+05    1.75526e+05   -7.01847e+05   -5.86221e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.12278e+02   -9.78365e+00    3.64829e-06


DD  step 2589999  vol min/aver 0.518  load imb.: force  8.8%  pme mesh/force 0.644
           Step           Time
        2590000     5180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40981e+03    9.61465e+03    6.17895e+03    6.05853e+02   -1.40723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67825e+03    4.22782e+04    1.40907e+05   -8.65000e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16957e+03   -8.78056e+05    1.74428e+05   -7.03628e+05   -5.85960e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11302e+02   -2.11907e+02    6.45293e+01    3.50993e-06


DD  step 2594999  vol min/aver 0.567  load imb.: force  8.5%  pme mesh/force 0.650
           Step           Time
        2595000     5190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47151e+03    9.66782e+03    6.23531e+03    5.45856e+02   -1.37439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64527e+03    4.23804e+04    1.41204e+05   -8.64313e+03   -1.07998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16021e+03   -8.77684e+05    1.75758e+05   -7.01927e+05   -5.85764e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.11571e+02    4.82813e+01    3.30778e-06


DD  step 2599999  vol min/aver 0.540  load imb.: force  6.6%  pme mesh/force 0.634
           Step           Time
        2600000     5200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29224e+03    9.47710e+03    6.38786e+03    5.09743e+02   -1.42529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66063e+03    4.23478e+04    1.40922e+05   -8.67592e+03   -1.07973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02732e+03   -8.78211e+05    1.75315e+05   -7.02896e+05   -5.85549e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.13178e+02    1.78562e+02    3.48208e-06


DD  step 2604999  vol min/aver 0.469  load imb.: force  6.8%  pme mesh/force 0.645
           Step           Time
        2605000     5210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46462e+03    9.53129e+03    6.29176e+03    5.22573e+02   -1.39326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67165e+03    4.23316e+04    1.41011e+05   -8.64774e+03   -1.08043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09906e+03   -8.78552e+05    1.76432e+05   -7.02119e+05   -5.85342e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14878e+02   -2.11797e+02   -2.45222e+01    3.78827e-06


DD  step 2609999  vol min/aver 0.413  load imb.: force  6.8%  pme mesh/force 0.635
           Step           Time
        2610000     5220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49971e+03    9.22625e+03    6.22294e+03    5.14625e+02   -1.37324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68375e+03    4.23803e+04    1.41235e+05   -8.68017e+03   -1.08181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02998e+03   -8.80067e+05    1.74891e+05   -7.05176e+05   -5.85078e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.13386e+02    1.59449e+02    3.59513e-06


DD  step 2614999  vol min/aver 0.567  load imb.: force  7.4%  pme mesh/force 0.643
           Step           Time
        2615000     5230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45651e+03    9.32938e+03    6.31072e+03    5.66291e+02   -1.38835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68142e+03    4.28314e+04    1.40576e+05   -8.64542e+03   -1.07965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99104e+03   -8.77943e+05    1.75872e+05   -7.02071e+05   -5.84876e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13878e+02   -2.11683e+02    8.64204e+01    3.61670e-06


DD  step 2619999  vol min/aver 0.555  load imb.: force  8.3%  pme mesh/force 0.653
           Step           Time
        2620000     5240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44642e+03    9.66707e+03    6.13024e+03    5.25151e+02   -1.47089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65569e+03    4.24408e+04    1.39322e+05   -8.65404e+03   -1.07817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05357e+03   -8.78052e+05    1.74801e+05   -7.03250e+05   -5.84639e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.12105e+02   -1.23156e+02    3.54665e-06


DD  step 2624999  vol min/aver 0.574  load imb.: force  6.3%  pme mesh/force 0.639
           Step           Time
        2625000     5250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27920e+03    9.39997e+03    6.16139e+03    5.09342e+02   -1.40913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71367e+03    4.22784e+04    1.40313e+05   -8.63348e+03   -1.08018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13800e+03   -8.79428e+05    1.75764e+05   -7.03665e+05   -5.84417e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11100e+02   -2.36600e+01    3.66379e-06


DD  step 2629999  vol min/aver 0.538  load imb.: force  7.2%  pme mesh/force 0.637
           Step           Time
        2630000     5260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45139e+03    9.74369e+03    6.16530e+03    5.48578e+02   -1.41717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.58175e+03    4.24022e+04    1.41188e+05   -8.63946e+03   -1.08062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06456e+03   -8.78532e+05    1.75549e+05   -7.02982e+05   -5.84173e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11392e+02    8.08781e+01    3.54452e-06


DD  step 2634999  vol min/aver 0.635  load imb.: force  7.5%  pme mesh/force 0.653
           Step           Time
        2635000     5270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38474e+03    9.69756e+03    6.18967e+03    5.56034e+02   -1.39995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65692e+03    4.23834e+04    1.40380e+05   -8.62917e+03   -1.07852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12143e+03   -8.77176e+05    1.75617e+05   -7.01560e+05   -5.83984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.10889e+02    2.06674e+01    3.52495e-06


DD  step 2639999  vol min/aver 0.616  load imb.: force  5.9%  pme mesh/force 0.635
           Step           Time
        2640000     5280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33056e+03    9.53823e+03    6.27874e+03    5.70382e+02   -1.42811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61305e+03    4.24992e+04    1.39577e+05   -8.65788e+03   -1.07957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00755e+03   -8.79246e+05    1.75503e+05   -7.03743e+05   -5.83738e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.12293e+02   -7.75687e+01    3.55633e-06


DD  step 2644999  vol min/aver 0.568  load imb.: force  8.0%  pme mesh/force 0.638
           Step           Time
        2645000     5290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36583e+03    9.60270e+03    6.30280e+03    5.43777e+02   -1.38695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60722e+03    4.24644e+04    1.39730e+05   -8.65151e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03903e+03   -8.76543e+05    1.76229e+05   -7.00314e+05   -5.83534e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14515e+02   -2.11981e+02   -1.60980e+01    3.57423e-06


DD  step 2649999  vol min/aver 0.607  load imb.: force  7.8%  pme mesh/force 0.641
           Step           Time
        2650000     5300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30481e+03    9.38237e+03    6.15956e+03    5.66315e+02   -1.39409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73332e+03    4.23755e+04    1.41094e+05   -8.64838e+03   -1.08068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87791e+03   -8.79228e+05    1.74996e+05   -7.04232e+05   -5.83334e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.11828e+02    8.26184e+01    3.52628e-06

Writing checkpoint, step 2652550 at Fri Jun 23 23:03:05 2023



DD  step 2654999  vol min/aver 0.609  load imb.: force  6.6%  pme mesh/force 0.635
           Step           Time
        2655000     5310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50679e+03    9.48817e+03    6.32430e+03    5.83541e+02   -1.39119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72041e+03    4.24018e+04    1.38627e+05   -8.66339e+03   -1.07654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98297e+03   -8.76959e+05    1.75324e+05   -7.01635e+05   -5.83049e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.12563e+02   -2.64900e+01    3.62091e-06


DD  step 2659999  vol min/aver 0.615  load imb.: force  7.6%  pme mesh/force 0.631
           Step           Time
        2660000     5320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61755e+03    9.55544e+03    6.33594e+03    5.52240e+02   -1.44207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64892e+03    4.24406e+04    1.38118e+05   -8.63586e+03   -1.07610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11177e+03   -8.76795e+05    1.75237e+05   -7.01558e+05   -5.82827e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11216e+02   -1.40261e+02    3.63152e-06


DD  step 2664999  vol min/aver 0.618  load imb.: force  8.8%  pme mesh/force 0.694
           Step           Time
        2665000     5330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36160e+03    9.77444e+03    6.26765e+03    5.83265e+02   -1.36219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65047e+03    4.17950e+04    1.39778e+05   -8.67120e+03   -1.07944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12884e+03   -8.79135e+05    1.76015e+05   -7.03119e+05   -5.82636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14134e+02   -2.12946e+02    4.75423e+01    3.76398e-06


DD  step 2669999  vol min/aver 0.668  load imb.: force  7.0%  pme mesh/force 0.640
           Step           Time
        2670000     5340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30285e+03    9.57282e+03    6.36667e+03    5.30082e+02   -1.43216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70409e+03    4.22396e+04    1.39894e+05   -8.64685e+03   -1.07809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08440e+03   -8.77472e+05    1.75771e+05   -7.01701e+05   -5.82400e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.11753e+02   -4.38031e+01    3.64519e-06


DD  step 2674999  vol min/aver 0.592  load imb.: force  6.7%  pme mesh/force 0.639
           Step           Time
        2675000     5350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.20620e+03    9.43796e+03    6.23395e+03    5.89856e+02   -1.40611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70366e+03    4.25435e+04    1.40085e+05   -8.61848e+03   -1.08025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20442e+03   -8.79268e+05    1.76113e+05   -7.03155e+05   -5.82179e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14309e+02   -2.10368e+02   -8.09554e+01    3.49756e-06


DD  step 2679999  vol min/aver 0.612  load imb.: force  7.2%  pme mesh/force 0.648
           Step           Time
        2680000     5360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52973e+03    9.50561e+03    6.24731e+03    5.78112e+02   -1.41862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67066e+03    4.22675e+04    1.41152e+05   -8.66451e+03   -1.08118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96030e+03   -8.79349e+05    1.74902e+05   -7.04448e+05   -5.81895e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.12618e+02    4.12160e+01    3.43965e-06


DD  step 2684999  vol min/aver 0.586  load imb.: force  6.7%  pme mesh/force 0.639
           Step           Time
        2685000     5370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32134e+03    9.63223e+03    6.27369e+03    6.31409e+02   -1.40144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66068e+03    4.25230e+04    1.39319e+05   -8.66403e+03   -1.07940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18551e+03   -8.78923e+05    1.75854e+05   -7.03069e+05   -5.81707e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.12594e+02   -5.52520e+01    3.49614e-06


DD  step 2689999  vol min/aver 0.561  load imb.: force  7.2%  pme mesh/force 0.657
           Step           Time
        2690000     5380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42149e+03    9.36694e+03    6.27679e+03    5.44896e+02   -1.34874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61527e+03    4.23218e+04    1.40212e+05   -8.67435e+03   -1.08021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11030e+03   -8.79360e+05    1.74685e+05   -7.04675e+05   -5.81502e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.13101e+02   -8.68669e+01    3.35907e-06


DD  step 2694999  vol min/aver 0.557  load imb.: force  6.6%  pme mesh/force 0.642
           Step           Time
        2695000     5390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.64113e+03    9.43695e+03    6.29261e+03    5.96786e+02   -1.42538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62260e+03    4.22987e+04    1.39495e+05   -8.65118e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12408e+03   -8.77480e+05    1.75735e+05   -7.01746e+05   -5.81263e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.11965e+02   -1.39789e+02    3.41348e-06


DD  step 2699999  vol min/aver 0.564  load imb.: force  7.4%  pme mesh/force 0.650
           Step           Time
        2700000     5400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39103e+03    9.14339e+03    6.39086e+03    5.90948e+02   -1.42189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68163e+03    4.21941e+04    1.40345e+05   -8.63891e+03   -1.08024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11665e+03   -8.79446e+05    1.75010e+05   -7.04436e+05   -5.81085e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.11365e+02   -1.30265e+01    3.61356e-06


DD  step 2704999  vol min/aver 0.527  load imb.: force  7.3%  pme mesh/force 0.624
           Step           Time
        2705000     5410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40827e+03    9.34158e+03    6.18155e+03    5.93783e+02   -1.36468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68657e+03    4.20337e+04    1.40873e+05   -8.67529e+03   -1.08159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11513e+03   -8.80400e+05    1.75322e+05   -7.05078e+05   -5.80810e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.13147e+02    2.56825e+01    3.61262e-06


DD  step 2709999  vol min/aver 0.608  load imb.: force  6.7%  pme mesh/force 0.639
           Step           Time
        2710000     5420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40634e+03    9.61016e+03    6.30862e+03    6.51480e+02   -1.34947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66312e+03    4.21156e+04    1.40822e+05   -8.66110e+03   -1.08021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99195e+03   -8.78653e+05    1.74919e+05   -7.03734e+05   -5.80559e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12177e+02   -2.12451e+02    1.90575e+01    3.57192e-06


DD  step 2714999  vol min/aver 0.629  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
        2715000     5430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41943e+03    9.67407e+03    6.21564e+03    5.15940e+02   -1.38427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64209e+03    4.22594e+04    1.39822e+05   -8.65623e+03   -1.07718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09868e+03   -8.76577e+05    1.75474e+05   -7.01102e+05   -5.80339e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.12212e+02   -1.26090e+01    3.56147e-06


DD  step 2719999  vol min/aver 0.622  load imb.: force  7.4%  pme mesh/force 0.642
           Step           Time
        2720000     5440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36015e+03    9.46761e+03    6.33376e+03    5.20350e+02   -1.40427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73154e+03    4.24537e+04    1.39532e+05   -8.66690e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00915e+03   -8.77721e+05    1.75469e+05   -7.02252e+05   -5.80131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.12735e+02    1.36202e+01    3.80795e-06


DD  step 2724999  vol min/aver 0.624  load imb.: force  6.1%  pme mesh/force 0.628
           Step           Time
        2725000     5450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44943e+03    9.52818e+03    6.09102e+03    5.69572e+02   -1.41521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73429e+03    4.26240e+04    1.39535e+05   -8.64993e+03   -1.07819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14614e+03   -8.77580e+05    1.76086e+05   -7.01494e+05   -5.79886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.11904e+02   -1.12665e+00    3.89160e-06


DD  step 2729999  vol min/aver 0.552  load imb.: force  8.1%  pme mesh/force 0.656
           Step           Time
        2730000     5460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26456e+03    9.64335e+03    6.21706e+03    6.01067e+02   -1.45135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70816e+03    4.25492e+04    1.41259e+05   -8.64541e+03   -1.08006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05278e+03   -8.77862e+05    1.76148e+05   -7.01714e+05   -5.79665e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14370e+02   -2.11683e+02    6.60958e+01    3.75953e-06


DD  step 2734999  vol min/aver 0.557  load imb.: force  6.7%  pme mesh/force 0.631
           Step           Time
        2735000     5470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27570e+03    9.57640e+03    6.19744e+03    6.09486e+02   -1.44814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73977e+03    4.22942e+04    1.38997e+05   -8.65988e+03   -1.07761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03687e+03   -8.77994e+05    1.74479e+05   -7.03515e+05   -5.79447e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11392e+02   -2.12391e+02   -1.16198e+02    3.59939e-06


DD  step 2739999  vol min/aver 0.633  load imb.: force  8.0%  pme mesh/force 0.638
           Step           Time
        2740000     5480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45874e+03    9.53149e+03    6.17836e+03    6.06248e+02   -1.43916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67105e+03    4.20308e+04    1.38363e+05   -8.64980e+03   -1.07619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11373e+03   -8.77325e+05    1.75739e+05   -7.01586e+05   -5.79206e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.11898e+02   -6.24965e+01    3.43891e-06


DD  step 2744999  vol min/aver 0.546  load imb.: force  6.3%  pme mesh/force 0.638
           Step           Time
        2745000     5490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53051e+03    9.51639e+03    6.35971e+03    5.77722e+02   -1.46849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66312e+03    4.22766e+04    1.40219e+05   -8.64369e+03   -1.07828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06375e+03   -8.77182e+05    1.75589e+05   -7.01592e+05   -5.78966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11599e+02   -1.07291e+01    3.62202e-06


DD  step 2749999  vol min/aver 0.553  load imb.: force  5.9%  pme mesh/force 0.642
           Step           Time
        2750000     5500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.59177e+03    9.45167e+03    6.27259e+03    5.76648e+02   -1.42727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61118e+03    4.24374e+04    1.39641e+05   -8.62608e+03   -1.07865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02426e+03   -8.78093e+05    1.74478e+05   -7.03615e+05   -5.78750e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11390e+02   -2.10739e+02   -1.07806e+02    3.44793e-06


DD  step 2754999  vol min/aver 0.587  load imb.: force  6.6%  pme mesh/force 0.630
           Step           Time
        2755000     5510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43497e+03    9.84040e+03    6.27437e+03    5.34650e+02   -1.41697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68028e+03    4.22428e+04    1.39323e+05   -8.67396e+03   -1.07757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95965e+03   -8.77372e+05    1.74176e+05   -7.03197e+05   -5.78488e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10850e+02   -2.13082e+02   -4.48993e+00    3.47962e-06


DD  step 2759999  vol min/aver 0.607  load imb.: force  7.0%  pme mesh/force 0.633
           Step           Time
        2760000     5520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49423e+03    9.62490e+03    6.35655e+03    5.41499e+02   -1.43659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71175e+03    4.21168e+04    1.40482e+05   -8.63639e+03   -1.07915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03362e+03   -8.77865e+05    1.75072e+05   -7.02792e+05   -5.78296e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.11242e+02   -7.90312e+00    3.36406e-06


DD  step 2764999  vol min/aver 0.567  load imb.: force  7.8%  pme mesh/force 0.647
           Step           Time
        2765000     5530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34260e+03    9.56386e+03    6.34476e+03    5.49372e+02   -1.43384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72990e+03    4.21573e+04    1.39667e+05   -8.65562e+03   -1.07888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06501e+03   -8.78550e+05    1.74867e+05   -7.03683e+05   -5.78106e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.12183e+02    5.36942e+01    3.71053e-06


DD  step 2769999  vol min/aver 0.594  load imb.: force  7.3%  pme mesh/force 0.633
           Step           Time
        2770000     5540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40034e+03    9.64186e+03    6.34225e+03    5.76628e+02   -1.42482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68296e+03    4.24074e+04    1.40416e+05   -8.65900e+03   -1.07917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17422e+03   -8.77615e+05    1.74075e+05   -7.03540e+05   -5.77857e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.12348e+02    7.09460e+01    3.63554e-06


DD  step 2774999  vol min/aver 0.586  load imb.: force  7.8%  pme mesh/force 0.639
           Step           Time
        2775000     5550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45961e+03    9.69822e+03    6.25909e+03    5.85443e+02   -1.34032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67312e+03    4.22978e+04    1.40151e+05   -8.62849e+03   -1.07852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17062e+03   -8.77193e+05    1.75642e+05   -7.01551e+05   -5.77654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.10856e+02    1.02870e+01    3.45535e-06


DD  step 2779999  vol min/aver 0.570  load imb.: force  6.8%  pme mesh/force 0.633
           Step           Time
        2780000     5560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37911e+03    9.66810e+03    6.16757e+03    5.62219e+02   -1.41545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68991e+03    4.24717e+04    1.39716e+05   -8.67108e+03   -1.07917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97138e+03   -8.78629e+05    1.75325e+05   -7.03304e+05   -5.77406e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.12940e+02    4.84852e+01    3.51011e-06


DD  step 2784999  vol min/aver 0.607  load imb.: force  8.0%  pme mesh/force 0.640
           Step           Time
        2785000     5570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40254e+03    9.52432e+03    6.22577e+03    6.61113e+02   -1.43364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69564e+03    4.21210e+04    1.40945e+05   -8.67900e+03   -1.07998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22971e+03   -8.78287e+05    1.75070e+05   -7.03217e+05   -5.77172e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.13329e+02    9.56848e+01    3.72281e-06


DD  step 2789999  vol min/aver 0.591  load imb.: force  9.5%  pme mesh/force 0.668
           Step           Time
        2790000     5580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48315e+03    9.44040e+03    6.29092e+03    5.93510e+02   -1.38539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75226e+03    4.22094e+04    1.41851e+05   -8.66388e+03   -1.08095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00646e+03   -8.78370e+05    1.76275e+05   -7.02095e+05   -5.76956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14597e+02   -2.12587e+02    1.88505e+02    3.61799e-06


DD  step 2794999  vol min/aver 0.592  load imb.: force  6.0%  pme mesh/force 0.647
           Step           Time
        2795000     5590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52249e+03    9.68836e+03    6.26745e+03    6.08147e+02   -1.36856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62235e+03    4.21233e+04    1.39383e+05   -8.63577e+03   -1.07584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23209e+03   -8.75393e+05    1.75709e+05   -6.99683e+05   -5.76726e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.11212e+02   -1.10112e+02    3.22695e-06


DD  step 2799999  vol min/aver 0.616  load imb.: force  6.7%  pme mesh/force 0.640
           Step           Time
        2800000     5600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50202e+03    9.61988e+03    6.11667e+03    5.62675e+02   -1.36004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61500e+03    4.18971e+04    1.41011e+05   -8.64401e+03   -1.07923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02930e+03   -8.77877e+05    1.75803e+05   -7.02074e+05   -5.76519e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.11614e+02    7.85900e+01    3.69509e-06


DD  step 2804999  vol min/aver 0.604  load imb.: force  5.6%  pme mesh/force 0.641
           Step           Time
        2805000     5610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35178e+03    9.48722e+03    6.24592e+03    5.13897e+02   -1.42534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78864e+03    4.24923e+04    1.40385e+05   -8.65580e+03   -1.07945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99570e+03   -8.78276e+05    1.75446e+05   -7.02830e+05   -5.76297e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.12191e+02    6.82585e+01    3.50284e-06


DD  step 2809999  vol min/aver 0.551  load imb.: force  8.1%  pme mesh/force 0.637
           Step           Time
        2810000     5620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42668e+03    9.48089e+03    6.29247e+03    5.84771e+02   -1.40247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62030e+03    4.19834e+04    1.39939e+05   -8.65118e+03   -1.07804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06717e+03   -8.77703e+05    1.75109e+05   -7.02594e+05   -5.76077e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11965e+02    1.65119e+01    3.67431e-06


DD  step 2814999  vol min/aver 0.583  load imb.: force  6.8%  pme mesh/force 0.650
           Step           Time
        2815000     5630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27459e+03    9.69996e+03    6.14864e+03    5.40105e+02   -1.40917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75740e+03    4.22433e+04    1.40437e+05   -8.64017e+03   -1.07951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22379e+03   -8.78237e+05    1.76463e+05   -7.01774e+05   -5.75880e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14933e+02   -2.11427e+02   -2.85448e+00    3.51841e-06


DD  step 2819999  vol min/aver 0.568  load imb.: force  9.3%  pme mesh/force 0.857
           Step           Time
        2820000     5640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61917e+03    9.29032e+03    6.20979e+03    5.71332e+02   -1.31620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70268e+03    4.20944e+04    1.40772e+05   -8.64729e+03   -1.08043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16467e+03   -8.78968e+05    1.75105e+05   -7.03862e+05   -5.75644e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11775e+02    8.28210e+01    3.45529e-06


DD  step 2824999  vol min/aver 0.496  load imb.: force  7.9%  pme mesh/force 0.648
           Step           Time
        2825000     5650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48661e+03    9.55390e+03    6.27576e+03    5.17147e+02   -1.41763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74366e+03    4.24159e+04    1.40941e+05   -8.65159e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00125e+03   -8.77929e+05    1.76076e+05   -7.01852e+05   -5.75423e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14242e+02   -2.11985e+02    1.05430e+02    3.50740e-06


DD  step 2829999  vol min/aver 0.605  load imb.: force  7.3%  pme mesh/force 0.651
           Step           Time
        2830000     5660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40869e+03    9.46550e+03    6.14866e+03    5.81165e+02   -1.33358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71068e+03    4.25194e+04    1.40566e+05   -8.67158e+03   -1.08096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.90382e+03   -8.79663e+05    1.75544e+05   -7.04120e+05   -5.75166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.12965e+02    1.58602e+01    3.54129e-06


DD  step 2834999  vol min/aver 0.616  load imb.: force  7.2%  pme mesh/force 0.645
           Step           Time
        2835000     5670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34520e+03    9.33332e+03    6.34354e+03    5.66359e+02   -1.33093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72240e+03    4.24947e+04    1.41744e+05   -8.66904e+03   -1.08300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00360e+03   -8.80450e+05    1.75529e+05   -7.04920e+05   -5.74940e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.12840e+02    1.04876e+02    3.39776e-06


DD  step 2839999  vol min/aver 0.624  load imb.: force  6.0%  pme mesh/force 0.645
           Step           Time
        2840000     5680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41000e+03    9.71031e+03    6.27710e+03    5.67471e+02   -1.49253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74424e+03    4.23933e+04    1.40440e+05   -8.65893e+03   -1.07968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92064e+03   -8.78366e+05    1.76435e+05   -7.01931e+05   -5.74725e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14883e+02   -2.12345e+02    5.99636e+01    3.56402e-06


DD  step 2844999  vol min/aver 0.618  load imb.: force  8.1%  pme mesh/force 0.625
           Step           Time
        2845000     5690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50209e+03    9.53545e+03    6.24717e+03    5.60397e+02   -1.43178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64612e+03    4.27272e+04    1.40823e+05   -8.64337e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01394e+03   -8.77489e+05    1.76178e+05   -7.01311e+05   -5.74500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14423e+02   -2.11583e+02   -2.82007e+01    3.66929e-06


DD  step 2849999  vol min/aver 0.662  load imb.: force  7.4%  pme mesh/force 0.645
           Step           Time
        2850000     5700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32153e+03    9.25095e+03    6.11803e+03    5.65823e+02   -1.39289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70370e+03    4.30213e+04    1.39668e+05   -8.65784e+03   -1.08001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97845e+03   -8.79437e+05    1.74195e+05   -7.05242e+05   -5.74220e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.12291e+02   -6.79911e+01    3.59365e-06


DD  step 2854999  vol min/aver 0.612  load imb.: force  8.3%  pme mesh/force 0.650
           Step           Time
        2855000     5710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38856e+03    9.66755e+03    6.22266e+03    5.36783e+02   -1.44692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66299e+03    4.25485e+04    1.41108e+05   -8.66068e+03   -1.07997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08283e+03   -8.77856e+05    1.74501e+05   -7.03355e+05   -5.73984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11431e+02   -2.12430e+02    2.05992e+02    3.71511e-06


DD  step 2859999  vol min/aver 0.546  load imb.: force  6.1%  pme mesh/force 0.634
           Step           Time
        2860000     5720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.18785e+03    9.69561e+03    6.23759e+03    5.78632e+02   -1.42246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70627e+03    4.25098e+04    1.41008e+05   -8.65375e+03   -1.08089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15712e+03   -8.78884e+05    1.77451e+05   -7.01433e+05   -5.73769e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16697e+02   -2.12091e+02    1.60884e+02    3.33607e-06


DD  step 2864999  vol min/aver 0.562  load imb.: force  6.7%  pme mesh/force 0.633
           Step           Time
        2865000     5730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30379e+03    9.62382e+03    6.25885e+03    5.03195e+02   -1.45794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80954e+03    4.24915e+04    1.39350e+05   -8.65386e+03   -1.07823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14435e+03   -8.77856e+05    1.75401e+05   -7.02455e+05   -5.73523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.12096e+02    1.61423e+01    3.55746e-06


DD  step 2869999  vol min/aver 0.551  load imb.: force  8.8%  pme mesh/force 0.644
           Step           Time
        2870000     5740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33402e+03    9.42748e+03    6.27037e+03    5.33237e+02   -1.41539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72055e+03    4.31953e+04    1.41387e+05   -8.66303e+03   -1.08156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12214e+03   -8.78648e+05    1.75021e+05   -7.03627e+05   -5.73307e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.12546e+02    7.47282e+01    3.53970e-06


DD  step 2874999  vol min/aver 0.578  load imb.: force  7.0%  pme mesh/force 0.639
           Step           Time
        2875000     5750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23044e+03    9.65975e+03    6.28213e+03    5.44845e+02   -1.42985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69277e+03    4.22965e+04    1.39381e+05   -8.68075e+03   -1.07741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97402e+03   -8.77457e+05    1.75342e+05   -7.02115e+05   -5.73099e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.13415e+02    6.03666e+01    3.48248e-06


DD  step 2879999  vol min/aver 0.625  load imb.: force  7.2%  pme mesh/force 0.633
           Step           Time
        2880000     5760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30563e+03    9.66258e+03    6.24586e+03    5.88945e+02   -1.33848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.56306e+03    4.24983e+04    1.40411e+05   -8.64542e+03   -1.08076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15187e+03   -8.79317e+05    1.75392e+05   -7.03925e+05   -5.72896e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11683e+02   -5.54672e+01    3.69621e-06


DD  step 2884999  vol min/aver 0.578  load imb.: force  6.4%  pme mesh/force 0.630
           Step           Time
        2885000     5770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36694e+03    9.42396e+03    6.25244e+03    5.88353e+02   -1.37813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64283e+03    4.24089e+04    1.40665e+05   -8.68275e+03   -1.08082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01563e+03   -8.79517e+05    1.75060e+05   -7.04457e+05   -5.72653e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12428e+02   -2.13513e+02   -8.68631e+01    3.72647e-06


DD  step 2889999  vol min/aver 0.599  load imb.: force  7.8%  pme mesh/force 0.640
           Step           Time
        2890000     5780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43276e+03    9.41840e+03    6.23980e+03    5.76672e+02   -1.38903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72556e+03    4.27078e+04    1.38760e+05   -8.65352e+03   -1.07935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03444e+03   -8.79494e+05    1.74383e+05   -7.05111e+05   -5.72423e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.12080e+02   -1.87934e+02    3.55444e-06


DD  step 2894999  vol min/aver 0.632  load imb.: force  7.5%  pme mesh/force 0.632
           Step           Time
        2895000     5790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27089e+03    9.64657e+03    6.19225e+03    4.92823e+02   -1.39586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63830e+03    4.28919e+04    1.40534e+05   -8.65489e+03   -1.07906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03227e+03   -8.77409e+05    1.76263e+05   -7.01146e+05   -5.72204e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14575e+02   -2.12147e+02    1.29403e+02    3.77599e-06


DD  step 2899999  vol min/aver 0.625  load imb.: force  6.5%  pme mesh/force 0.636
           Step           Time
        2900000     5800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31818e+03    9.47585e+03    6.28751e+03    5.45008e+02   -1.42111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60606e+03    4.26600e+04    1.38640e+05   -8.64320e+03   -1.07881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09598e+03   -8.79250e+05    1.76169e+05   -7.03081e+05   -5.71984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14408e+02   -2.11575e+02   -1.33800e+02    3.90083e-06


DD  step 2904999  vol min/aver 0.606  load imb.: force  7.0%  pme mesh/force 0.633
           Step           Time
        2905000     5810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35157e+03    9.52347e+03    6.30192e+03    5.16154e+02   -1.37211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66140e+03    4.28497e+04    1.39638e+05   -8.67195e+03   -1.07895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96629e+03   -8.78190e+05    1.75680e+05   -7.02510e+05   -5.71744e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.12983e+02    3.16239e+01    3.73092e-06


DD  step 2909999  vol min/aver 0.593  load imb.: force  6.9%  pme mesh/force 0.636
           Step           Time
        2910000     5820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21741e+03    9.55010e+03    6.38048e+03    5.44657e+02   -1.38640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68443e+03    4.24870e+04    1.39148e+05   -8.64473e+03   -1.07844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04277e+03   -8.78412e+05    1.74664e+05   -7.03748e+05   -5.71509e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.11650e+02   -7.82462e+01    3.57882e-06


DD  step 2914999  vol min/aver 0.596  load imb.: force  7.1%  pme mesh/force 0.646
           Step           Time
        2915000     5830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30810e+03    9.57234e+03    6.22013e+03    5.96042e+02   -1.37621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69459e+03    4.27849e+04    1.39622e+05   -8.65156e+03   -1.07818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08386e+03   -8.77321e+05    1.74717e+05   -7.02604e+05   -5.71273e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11816e+02   -2.11984e+02    5.66430e+01    3.64242e-06


DD  step 2919999  vol min/aver 0.595  load imb.: force  5.7%  pme mesh/force 0.632
           Step           Time
        2920000     5840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41892e+03    9.60305e+03    6.31516e+03    5.74089e+02   -1.33903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66350e+03    4.25487e+04    1.40046e+05   -8.62685e+03   -1.07897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18427e+03   -8.77581e+05    1.74735e+05   -7.02846e+05   -5.71047e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11849e+02   -2.10776e+02   -1.51111e+01    3.70489e-06


DD  step 2924999  vol min/aver 0.644  load imb.: force  8.0%  pme mesh/force 0.652
           Step           Time
        2925000     5850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49645e+03    9.61215e+03    6.30706e+03    5.88369e+02   -1.38686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69408e+03    4.25844e+04    1.39766e+05   -8.65488e+03   -1.07738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.90136e+03   -8.76469e+05    1.75514e+05   -7.00955e+05   -5.70873e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.12146e+02   -6.53592e+01    3.88913e-06


DD  step 2929999  vol min/aver 0.557  load imb.: force  7.4%  pme mesh/force 0.638
           Step           Time
        2930000     5860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50313e+03    9.56825e+03    6.38053e+03    5.93260e+02   -1.38508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64085e+03    4.23755e+04    1.41341e+05   -8.66303e+03   -1.08031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12987e+03   -8.77826e+05    1.75282e+05   -7.02544e+05   -5.70626e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.12546e+02    1.13370e+02    3.73454e-06


DD  step 2934999  vol min/aver 0.572  load imb.: force  6.5%  pme mesh/force 0.625
           Step           Time
        2935000     5870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47132e+03    9.35588e+03    6.29693e+03    5.29479e+02   -1.41958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71597e+03    4.25611e+04    1.40277e+05   -8.67776e+03   -1.08036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94885e+03   -8.79298e+05    1.76686e+05   -7.02612e+05   -5.70416e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15330e+02   -2.13268e+02   -5.39159e+00    3.78426e-06


DD  step 2939999  vol min/aver 0.575  load imb.: force  7.4%  pme mesh/force 0.657
           Step           Time
        2940000     5880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40400e+03    9.65677e+03    6.32500e+03    5.55815e+02   -1.39841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64391e+03    4.23862e+04    1.38941e+05   -8.66463e+03   -1.07754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11805e+03   -8.77570e+05    1.75595e+05   -7.01974e+05   -5.70166e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.12624e+02   -7.43378e+00    3.50556e-06


DD  step 2944999  vol min/aver 0.604  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
        2945000     5890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38171e+03    9.43274e+03    6.23596e+03    5.20530e+02   -1.37472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67566e+03    4.27404e+04    1.39022e+05   -8.66518e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22405e+03   -8.78722e+05    1.75096e+05   -7.03627e+05   -5.69945e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.12651e+02   -2.52130e+01    3.40620e-06


DD  step 2949999  vol min/aver 0.584  load imb.: force  7.8%  pme mesh/force 0.650
           Step           Time
        2950000     5900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50149e+03    9.38366e+03    6.37023e+03    5.95864e+02   -1.34151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63664e+03    4.25456e+04    1.39840e+05   -8.62784e+03   -1.07974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03291e+03   -8.78801e+05    1.75245e+05   -7.03556e+05   -5.69706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10824e+02   -1.82585e+02    3.45592e-06


DD  step 2954999  vol min/aver 0.529  load imb.: force  6.2%  pme mesh/force 0.633
           Step           Time
        2955000     5910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34448e+03    9.36422e+03    6.18430e+03    5.18083e+02   -1.38143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63774e+03    4.28594e+04    1.38945e+05   -8.62946e+03   -1.07727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06898e+03   -8.77363e+05    1.75438e+05   -7.01925e+05   -5.69511e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10903e+02   -1.22645e+02    3.49847e-06


DD  step 2959999  vol min/aver 0.579  load imb.: force  5.5%  pme mesh/force 0.649
           Step           Time
        2960000     5920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44547e+03    9.85175e+03    6.26364e+03    4.99527e+02   -1.32033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69439e+03    4.22484e+04    1.41005e+05   -8.66433e+03   -1.08084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13660e+03   -8.78681e+05    1.75943e+05   -7.02738e+05   -5.69264e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14005e+02   -2.12609e+02    1.08262e+02    3.72094e-06


DD  step 2964999  vol min/aver 0.524  load imb.: force  6.6%  pme mesh/force 0.637
           Step           Time
        2965000     5930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48584e+03    9.54349e+03    6.22225e+03    6.12249e+02   -1.37353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71980e+03    4.22005e+04    1.40991e+05   -8.64929e+03   -1.08042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12993e+03   -8.78534e+05    1.73737e+05   -7.04797e+05   -5.69053e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10067e+02   -2.11873e+02    1.17045e+02    3.57301e-06


DD  step 2969999  vol min/aver 0.563  load imb.: force  8.0%  pme mesh/force 0.644
           Step           Time
        2970000     5940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41015e+03    9.64353e+03    6.44661e+03    5.80002e+02   -1.43956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68753e+03    4.24650e+04    1.40698e+05   -8.63755e+03   -1.08074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17458e+03   -8.78714e+05    1.75648e+05   -7.03066e+05   -5.68807e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.11298e+02    7.29980e+01    3.60669e-06


DD  step 2974999  vol min/aver 0.549  load imb.: force  6.7%  pme mesh/force 0.642
           Step           Time
        2975000     5950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36464e+03    9.90389e+03    6.30722e+03    5.65898e+02   -1.41910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69508e+03    4.22139e+04    1.39034e+05   -8.66855e+03   -1.07782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11382e+03   -8.77706e+05    1.75808e+05   -7.01897e+05   -5.68568e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.12816e+02    4.03602e+01    3.54447e-06


DD  step 2979999  vol min/aver 0.432  load imb.: force  7.5%  pme mesh/force 0.643
           Step           Time
        2980000     5960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.18739e+03    9.74473e+03    6.23448e+03    5.35469e+02   -1.40109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72210e+03    4.28405e+04    1.41284e+05   -8.68616e+03   -1.08259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99356e+03   -8.80135e+05    1.75054e+05   -7.05080e+05   -5.68342e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.13680e+02    1.65511e+02    3.69642e-06


DD  step 2984999  vol min/aver 0.618  load imb.: force  7.2%  pme mesh/force 0.649
           Step           Time
        2985000     5970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38723e+03    9.36900e+03    6.19222e+03    5.28850e+02   -1.38558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72302e+03    4.29585e+04    1.41328e+05   -8.67870e+03   -1.08182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05261e+03   -8.79346e+05    1.75052e+05   -7.04293e+05   -5.68093e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.13314e+02    1.25149e+02    3.54371e-06


DD  step 2989999  vol min/aver 0.568  load imb.: force  9.0%  pme mesh/force 0.640
           Step           Time
        2990000     5980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35210e+03    9.11023e+03    6.37132e+03    5.51935e+02   -1.45502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71142e+03    4.26746e+04    1.38599e+05   -8.65682e+03   -1.07738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96658e+03   -8.78151e+05    1.74218e+05   -7.03934e+05   -5.67911e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.12241e+02    3.49711e+01    3.58257e-06


DD  step 2994999  vol min/aver 0.464  load imb.: force  5.9%  pme mesh/force 0.634
           Step           Time
        2995000     5990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28369e+03    9.40886e+03    6.42396e+03    6.06873e+02   -1.40336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71767e+03    4.20913e+04    1.39401e+05   -8.63675e+03   -1.07833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04807e+03   -8.78392e+05    1.76457e+05   -7.01935e+05   -5.67690e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14922e+02   -2.11260e+02   -8.74768e+01    3.93047e-06


DD  step 2999999  vol min/aver 0.551  load imb.: force  7.3%  pme mesh/force 0.623
           Step           Time
        3000000     6000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25725e+03    9.46519e+03    6.29977e+03    5.91991e+02   -1.43360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69044e+03    4.22934e+04    1.39764e+05   -8.64400e+03   -1.08176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94250e+03   -8.81533e+05    1.73008e+05   -7.08525e+05   -5.67463e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08766e+02   -2.11614e+02   -8.58010e+01    3.67973e-06


DD  step 3004999  vol min/aver 0.493  load imb.: force  7.4%  pme mesh/force 0.642
           Step           Time
        3005000     6010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44337e+03    1.00079e+04    6.35534e+03    5.93982e+02   -1.31309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.56298e+03    4.24254e+04    1.38218e+05   -8.64346e+03   -1.07598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07880e+03   -8.76255e+05    1.75849e+05   -7.00406e+05   -5.67211e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.11588e+02   -1.92393e+02    3.59269e-06


DD  step 3009999  vol min/aver 0.552  load imb.: force  9.1%  pme mesh/force 0.627
           Step           Time
        3010000     6020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43662e+03    9.55378e+03    6.49958e+03    5.61918e+02   -1.42385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65950e+03    4.24022e+04    1.38392e+05   -8.66827e+03   -1.07783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07976e+03   -8.78340e+05    1.74887e+05   -7.03453e+05   -5.67025e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.12803e+02   -1.52100e+02    3.67260e-06


DD  step 3014999  vol min/aver 0.492  load imb.: force  7.6%  pme mesh/force 0.643
           Step           Time
        3015000     6030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40059e+03    9.67929e+03    6.36841e+03    5.64435e+02   -1.41499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73190e+03    4.24028e+04    1.38870e+05   -8.66351e+03   -1.07833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09551e+03   -8.78294e+05    1.75262e+05   -7.03032e+05   -5.66777e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.12569e+02   -4.84003e+01    3.52337e-06


DD  step 3019999  vol min/aver 0.560  load imb.: force  8.4%  pme mesh/force 0.635
           Step           Time
        3020000     6040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36945e+03    9.32002e+03    6.40824e+03    5.78802e+02   -1.46091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70842e+03    4.26472e+04    1.38695e+05   -8.65448e+03   -1.07871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06270e+03   -8.79040e+05    1.75471e+05   -7.03568e+05   -5.66571e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.12127e+02   -1.06543e+02    3.43789e-06


DD  step 3024999  vol min/aver 0.600  load imb.: force  7.8%  pme mesh/force 0.647
           Step           Time
        3025000     6050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.15686e+03    9.47365e+03    6.24309e+03    5.99666e+02   -1.39142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72881e+03    4.25544e+04    1.40326e+05   -8.65179e+03   -1.07985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02544e+03   -8.78781e+05    1.74412e+05   -7.04369e+05   -5.66353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11273e+02   -2.11995e+02   -4.44441e+00    3.68999e-06


DD  step 3029999  vol min/aver 0.572  load imb.: force  6.5%  pme mesh/force 0.655
           Step           Time
        3030000     6060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27722e+03    9.62704e+03    6.18610e+03    5.79940e+02   -1.30669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63393e+03    4.27722e+04    1.37959e+05   -8.64117e+03   -1.07559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99872e+03   -8.76507e+05    1.75249e+05   -7.01259e+05   -5.66131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.11475e+02   -9.93803e+01    3.84838e-06


DD  step 3034999  vol min/aver 0.536  load imb.: force  7.2%  pme mesh/force 0.652
           Step           Time
        3035000     6070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39862e+03    9.70181e+03    6.46104e+03    6.34444e+02   -1.33357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73309e+03    4.28296e+04    1.40132e+05   -8.64318e+03   -1.07922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09101e+03   -8.77211e+05    1.74411e+05   -7.02800e+05   -5.65886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11271e+02   -2.11574e+02   -9.56455e+01    3.53038e-06


DD  step 3039999  vol min/aver 0.542  load imb.: force  6.3%  pme mesh/force 0.644
           Step           Time
        3040000     6080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44144e+03    9.37533e+03    6.26746e+03    5.64727e+02   -1.37839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77525e+03    4.24350e+04    1.40775e+05   -8.67389e+03   -1.08094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08594e+03   -8.79268e+05    1.74422e+05   -7.04846e+05   -5.65678e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11291e+02   -2.13078e+02    4.85052e+01    3.49208e-06


DD  step 3044999  vol min/aver 0.553  load imb.: force  5.3%  pme mesh/force 0.642
           Step           Time
        3045000     6090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41886e+03    9.49800e+03    6.29684e+03    5.92791e+02   -1.35244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77687e+03    4.22362e+04    1.39824e+05   -8.64706e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04899e+03   -8.76470e+05    1.74554e+05   -7.01916e+05   -5.65425e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.11764e+02    6.99990e+01    3.83818e-06


DD  step 3049999  vol min/aver 0.585  load imb.: force  6.7%  pme mesh/force 0.637
           Step           Time
        3050000     6100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50889e+03    9.49209e+03    6.29658e+03    5.54519e+02   -1.38270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72745e+03    4.24179e+04    1.39817e+05   -8.64637e+03   -1.07929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99049e+03   -8.78512e+05    1.75829e+05   -7.02683e+05   -5.65235e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11730e+02   -3.39769e+01    3.65078e-06


DD  step 3054999  vol min/aver 0.570  load imb.: force  7.4%  pme mesh/force 0.639
           Step           Time
        3055000     6110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44159e+03    9.53968e+03    6.27432e+03    5.78022e+02   -1.39989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74906e+03    4.19644e+04    1.40153e+05   -8.64890e+03   -1.07871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01570e+03   -8.78047e+05    1.75810e+05   -7.02236e+05   -5.65020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.11854e+02   -5.16286e+00    3.60302e-06


DD  step 3059999  vol min/aver 0.505  load imb.: force  5.9%  pme mesh/force 0.647
           Step           Time
        3060000     6120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33414e+03    9.32616e+03    6.43650e+03    5.54389e+02   -1.35131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69585e+03    4.23771e+04    1.39497e+05   -8.66511e+03   -1.07926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09204e+03   -8.78963e+05    1.75387e+05   -7.03576e+05   -5.64813e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.12647e+02    3.94044e+01    3.47517e-06


DD  step 3064999  vol min/aver 0.531  load imb.: force  7.4%  pme mesh/force 0.641
           Step           Time
        3065000     6130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29205e+03    9.12509e+03    6.32458e+03    5.93271e+02   -1.37123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69706e+03    4.26584e+04    1.40213e+05   -8.68087e+03   -1.08072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02624e+03   -8.79845e+05    1.75513e+05   -7.04332e+05   -5.64584e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.13421e+02   -5.21733e+00    3.32234e-06


DD  step 3069999  vol min/aver 0.495  load imb.: force  7.5%  pme mesh/force 0.642
           Step           Time
        3070000     6140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37291e+03    9.50633e+03    6.32883e+03    5.39207e+02   -1.43606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68718e+03    4.26604e+04    1.41117e+05   -8.64097e+03   -1.08074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97564e+03   -8.78630e+05    1.76115e+05   -7.02515e+05   -5.64352e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14311e+02   -2.11466e+02    9.60884e+01    3.83697e-06


DD  step 3074999  vol min/aver 0.528  load imb.: force  7.1%  pme mesh/force 0.641
           Step           Time
        3075000     6150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46293e+03    9.50326e+03    6.37051e+03    5.87366e+02   -1.40094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78281e+03    4.24518e+04    1.39751e+05   -8.65494e+03   -1.07820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13634e+03   -8.77210e+05    1.76624e+05   -7.00586e+05   -5.64133e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15219e+02   -2.12149e+02    4.68731e+01    3.60153e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3079999  vol min/aver 0.552! load imb.: force  8.0%  pme mesh/force 0.690
           Step           Time
        3080000     6160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28297e+03    9.63249e+03    6.24990e+03    5.41185e+02   -1.44365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73092e+03    4.22944e+04    1.41287e+05   -8.68652e+03   -1.08101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06430e+03   -8.79056e+05    1.75316e+05   -7.03740e+05   -5.63896e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.13698e+02    1.67215e+02    3.56841e-06


DD  step 3084999  vol min/aver 0.588  load imb.: force  5.9%  pme mesh/force 0.643
           Step           Time
        3085000     6170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37564e+03    9.41360e+03    6.54771e+03    5.98845e+02   -1.40769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73778e+03    4.23392e+04    1.40979e+05   -8.64678e+03   -1.08096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12969e+03   -8.78891e+05    1.75735e+05   -7.03156e+05   -5.63669e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.11750e+02   -6.98907e+00    3.70639e-06


DD  step 3089999  vol min/aver 0.579  load imb.: force  7.2%  pme mesh/force 0.642
           Step           Time
        3090000     6180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46790e+03    9.38570e+03    6.30760e+03    5.24583e+02   -1.40722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74624e+03    4.25281e+04    1.40297e+05   -8.67942e+03   -1.08028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07855e+03   -8.79033e+05    1.75164e+05   -7.03869e+05   -5.63422e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.13349e+02    6.78870e+01    3.47852e-06


DD  step 3094999  vol min/aver 0.654  load imb.: force  7.6%  pme mesh/force 0.638
           Step           Time
        3095000     6190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24156e+03    9.41095e+03    6.31095e+03    5.07395e+02   -1.40469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71164e+03    4.26856e+04    1.39663e+05   -8.64412e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06179e+03   -8.79247e+05    1.75589e+05   -7.03658e+05   -5.63227e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11620e+02   -1.79783e+01    3.60128e-06


DD  step 3099999  vol min/aver 0.588  load imb.: force  6.7%  pme mesh/force 0.636
           Step           Time
        3100000     6200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40645e+03    9.73880e+03    6.17845e+03    5.77967e+02   -1.45101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73118e+03    4.25141e+04    1.39494e+05   -8.68317e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99430e+03   -8.78973e+05    1.76385e+05   -7.02588e+05   -5.62993e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14793e+02   -2.13533e+02    4.88305e+01    3.82409e-06


DD  step 3104999  vol min/aver 0.593  load imb.: force  6.5%  pme mesh/force 0.629
           Step           Time
        3105000     6210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32945e+03    9.78205e+03    6.15822e+03    4.99532e+02   -1.30013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68484e+03    4.20895e+04    1.39573e+05   -8.67932e+03   -1.07937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87837e+03   -8.79355e+05    1.74783e+05   -7.04572e+05   -5.62768e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.13344e+02    2.38818e+01    3.91687e-06


DD  step 3109999  vol min/aver 0.613  load imb.: force  6.9%  pme mesh/force 0.645
           Step           Time
        3110000     6220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49067e+03    9.74680e+03    6.26911e+03    5.67165e+02   -1.40015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63967e+03    4.21966e+04    1.39968e+05   -8.65250e+03   -1.07915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03752e+03   -8.78287e+05    1.75798e+05   -7.02489e+05   -5.62534e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13746e+02   -2.12030e+02   -7.17555e+01    3.44785e-06


DD  step 3114999  vol min/aver 0.615  load imb.: force  8.1%  pme mesh/force 0.641
           Step           Time
        3115000     6230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46342e+03    9.37549e+03    6.19683e+03    5.50525e+02   -1.34438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72288e+03    4.24276e+04    1.40015e+05   -8.66189e+03   -1.07918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14242e+03   -8.78288e+05    1.74849e+05   -7.03440e+05   -5.62325e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.12490e+02   -4.66115e+01    3.35982e-06


DD  step 3119999  vol min/aver 0.580  load imb.: force  6.0%  pme mesh/force 0.641
           Step           Time
        3120000     6240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35775e+03    9.68807e+03    6.29500e+03    5.91390e+02   -1.33449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64282e+03    4.21804e+04    1.38377e+05   -8.63961e+03   -1.07654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18055e+03   -8.77199e+05    1.74659e+05   -7.02539e+05   -5.62078e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11713e+02   -2.11399e+02   -9.89444e+01    3.47215e-06


DD  step 3124999  vol min/aver 0.549  load imb.: force  7.2%  pme mesh/force 0.646
           Step           Time
        3125000     6250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39486e+03    9.59700e+03    6.36536e+03    5.29641e+02   -1.35967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65768e+03    4.24199e+04    1.38919e+05   -8.63831e+03   -1.07652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97475e+03   -8.76660e+05    1.74850e+05   -7.01809e+05   -5.61852e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.11336e+02   -2.64960e+01    3.32455e-06


DD  step 3129999  vol min/aver 0.549  load imb.: force  5.9%  pme mesh/force 0.635
           Step           Time
        3130000     6260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45914e+03    9.33842e+03    6.20813e+03    5.97592e+02   -1.31974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72184e+03    4.24567e+04    1.39302e+05   -8.62334e+03   -1.07849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14799e+03   -8.78199e+05    1.75055e+05   -7.03144e+05   -5.61651e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.10605e+02   -4.50772e+01    3.45091e-06


DD  step 3134999  vol min/aver 0.604  load imb.: force  7.9%  pme mesh/force 0.636
           Step           Time
        3135000     6270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38260e+03    9.33770e+03    6.29030e+03    5.99146e+02   -1.38491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62875e+03    4.25666e+04    1.39110e+05   -8.67078e+03   -1.07933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06292e+03   -8.79411e+05    1.74240e+05   -7.05170e+05   -5.61399e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10966e+02   -2.12925e+02   -4.35831e+01    3.58021e-06


DD  step 3139999  vol min/aver 0.508  load imb.: force  6.8%  pme mesh/force 0.640
           Step           Time
        3140000     6280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48142e+03    9.36573e+03    6.37281e+03    5.63151e+02   -1.34569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71530e+03    4.23571e+04    1.40345e+05   -8.65743e+03   -1.08030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04290e+03   -8.79064e+05    1.75926e+05   -7.03137e+05   -5.61188e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.12271e+02   -4.46107e+01    3.55512e-06


DD  step 3144999  vol min/aver 0.552  load imb.: force  7.5%  pme mesh/force 0.642
           Step           Time
        3145000     6290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38460e+03    9.40197e+03    6.33937e+03    5.17776e+02   -1.40180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72283e+03    4.22776e+04    1.41282e+05   -8.63945e+03   -1.08125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16047e+03   -8.79208e+05    1.75998e+05   -7.03210e+05   -5.60993e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.11391e+02    1.22508e+02    3.66911e-06


DD  step 3149999  vol min/aver 0.550  load imb.: force  7.1%  pme mesh/force 0.645
           Step           Time
        3150000     6300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57234e+03    9.54541e+03    6.31392e+03    5.31344e+02   -1.32855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71164e+03    4.27594e+04    1.39676e+05   -8.65642e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05992e+03   -8.77414e+05    1.75184e+05   -7.02230e+05   -5.60704e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.12221e+02   -2.64244e+01    3.67055e-06


DD  step 3154999  vol min/aver 0.612  load imb.: force  5.5%  pme mesh/force 0.638
           Step           Time
        3155000     6310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31849e+03    9.36080e+03    6.20568e+03    5.54285e+02   -1.32802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76916e+03    4.25811e+04    1.39588e+05   -8.65554e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06671e+03   -8.77600e+05    1.74496e+05   -7.03104e+05   -5.60513e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.12178e+02    6.11608e+01    3.58317e-06


DD  step 3159999  vol min/aver 0.553  load imb.: force  5.7%  pme mesh/force 0.640
           Step           Time
        3160000     6320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44576e+03    9.54254e+03    6.21238e+03    5.35008e+02   -1.31319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64262e+03    4.24516e+04    1.38348e+05   -8.62222e+03   -1.07736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03459e+03   -8.78086e+05    1.75901e+05   -7.02185e+05   -5.60295e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.10550e+02   -1.99861e+02    3.56001e-06


DD  step 3164999  vol min/aver 0.609  load imb.: force  6.3%  pme mesh/force 0.645
           Step           Time
        3165000     6330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32340e+03    9.39574e+03    6.26599e+03    6.25684e+02   -1.38225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72168e+03    4.28210e+04    1.40946e+05   -8.64154e+03   -1.08220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06306e+03   -8.80057e+05    1.75155e+05   -7.04902e+05   -5.60065e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.11494e+02    3.87364e+00    3.38468e-06


DD  step 3169999  vol min/aver 0.572  load imb.: force  6.6%  pme mesh/force 0.639
           Step           Time
        3170000     6340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33142e+03    9.64879e+03    6.32777e+03    6.15384e+02   -1.39356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72777e+03    4.24138e+04    1.40869e+05   -8.63248e+03   -1.08146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08555e+03   -8.79467e+05    1.77106e+05   -7.02361e+05   -5.59855e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16080e+02   -2.11051e+02    7.05595e+01    3.39622e-06


DD  step 3174999  vol min/aver 0.610  load imb.: force  7.1%  pme mesh/force 0.657
           Step           Time
        3175000     6350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45974e+03    9.56053e+03    6.17495e+03    5.12069e+02   -1.30202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62431e+03    4.22891e+04    1.40180e+05   -8.63460e+03   -1.07957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06182e+03   -8.78645e+05    1.75640e+05   -7.03006e+05   -5.59656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.11154e+02   -1.34769e+02    3.56487e-06


DD  step 3179999  vol min/aver 0.595  load imb.: force  6.3%  pme mesh/force 0.642
           Step           Time
        3180000     6360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25157e+03    9.72813e+03    6.36269e+03    5.96355e+02   -1.32069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65661e+03    4.29149e+04    1.38170e+05   -8.64145e+03   -1.07666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02985e+03   -8.76912e+05    1.74971e+05   -7.01941e+05   -5.59430e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.11489e+02   -4.19895e+01    3.54017e-06


DD  step 3184999  vol min/aver 0.586  load imb.: force  8.1%  pme mesh/force 0.630
           Step           Time
        3185000     6370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43858e+03    9.72130e+03    6.14839e+03    5.23348e+02   -1.34691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65891e+03    4.21478e+04    1.43401e+05   -8.70374e+03   -1.08517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99153e+03   -8.81194e+05    1.76611e+05   -7.04583e+05   -5.59168e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15197e+02   -2.14545e+02    2.18528e+02    3.42805e-06


DD  step 3189999  vol min/aver 0.625  load imb.: force  7.0%  pme mesh/force 0.635
           Step           Time
        3190000     6380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41861e+03    9.41857e+03    6.18057e+03    5.70348e+02   -1.31929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70412e+03    4.24563e+04    1.39471e+05   -8.65640e+03   -1.07854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09262e+03   -8.78209e+05    1.75746e+05   -7.02462e+05   -5.58982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.12221e+02   -7.73885e+01    3.75104e-06


DD  step 3194999  vol min/aver 0.551  load imb.: force  7.0%  pme mesh/force 0.637
           Step           Time
        3195000     6390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34332e+03    9.43077e+03    6.33411e+03    4.96439e+02   -1.41890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66600e+03    4.25717e+04    1.39677e+05   -8.62896e+03   -1.07739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00215e+03   -8.76912e+05    1.74266e+05   -7.02646e+05   -5.58723e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.10879e+02   -3.53608e+01    3.72083e-06


DD  step 3199999  vol min/aver 0.623  load imb.: force  9.1%  pme mesh/force 0.634
           Step           Time
        3200000     6400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51948e+03    9.58172e+03    6.19543e+03    6.61439e+02   -1.32641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64922e+03    4.28110e+04    1.40107e+05   -8.65149e+03   -1.07810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21844e+03   -8.76331e+05    1.76033e+05   -7.00299e+05   -5.58483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14164e+02   -2.11980e+02    4.11926e+01    3.81817e-06


DD  step 3204999  vol min/aver 0.592  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
        3205000     6410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28650e+03    9.42975e+03    6.28340e+03    6.17273e+02   -1.33464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67771e+03    4.28349e+04    1.39511e+05   -8.63872e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09221e+03   -8.77300e+05    1.75509e+05   -7.01790e+05   -5.58278e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11356e+02   -6.21602e+01    3.52657e-06


DD  step 3209999  vol min/aver 0.636  load imb.: force  7.2%  pme mesh/force 0.632
           Step           Time
        3210000     6420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43608e+03    9.39670e+03    6.27351e+03    5.30148e+02   -1.39985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71415e+03    4.26216e+04    1.39960e+05   -8.63299e+03   -1.07912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03083e+03   -8.78192e+05    1.74683e+05   -7.03509e+05   -5.58021e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11756e+02   -2.11076e+02   -4.26703e+01    3.46328e-06


DD  step 3214999  vol min/aver 0.595  load imb.: force  7.9%  pme mesh/force 0.651
           Step           Time
        3215000     6430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27699e+03    9.72433e+03    6.17808e+03    5.55021e+02   -1.32591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75892e+03    4.28216e+04    1.37996e+05   -8.64539e+03   -1.07624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06919e+03   -8.76834e+05    1.75275e+05   -7.01558e+05   -5.57807e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11682e+02   -1.50303e+02    3.61244e-06


DD  step 3219999  vol min/aver 0.638  load imb.: force  8.3%  pme mesh/force 0.650
           Step           Time
        3220000     6440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39301e+03    9.84044e+03    6.37050e+03    5.84041e+02   -1.37281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78476e+03    4.24196e+04    1.40981e+05   -8.64562e+03   -1.07903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04682e+03   -8.76629e+05    1.76481e+05   -7.00148e+05   -5.57576e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14965e+02   -2.11693e+02    1.82848e+02    3.48889e-06


DD  step 3224999  vol min/aver 0.622  load imb.: force  6.7%  pme mesh/force 0.633
           Step           Time
        3225000     6450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39238e+03    9.63276e+03    6.35601e+03    6.10524e+02   -1.36916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65244e+03    4.23767e+04    1.39886e+05   -8.68279e+03   -1.07954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07467e+03   -8.78608e+05    1.75627e+05   -7.02981e+05   -5.57368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.13515e+02   -3.39176e+01    3.78178e-06


DD  step 3229999  vol min/aver 0.603  load imb.: force  8.1%  pme mesh/force 0.654
           Step           Time
        3230000     6460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51098e+03    9.53427e+03    6.24785e+03    5.65146e+02   -1.33984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75011e+03    4.20609e+04    1.40715e+05   -8.65364e+03   -1.08017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02837e+03   -8.78752e+05    1.75926e+05   -7.02827e+05   -5.57137e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.12086e+02   -1.17916e+01    3.48420e-06


DD  step 3234999  vol min/aver 0.593  load imb.: force  6.6%  pme mesh/force 0.635
           Step           Time
        3235000     6470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31423e+03    9.67432e+03    6.08009e+03    5.48052e+02   -1.26136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73332e+03    4.23956e+04    1.38221e+05   -8.66612e+03   -1.07776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07341e+03   -8.78650e+05    1.75364e+05   -7.03286e+05   -5.56906e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.12697e+02   -1.36186e+02    3.65059e-06


DD  step 3239999  vol min/aver 0.499  load imb.: force  7.7%  pme mesh/force 0.641
           Step           Time
        3240000     6480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48143e+03    9.32587e+03    6.11331e+03    5.49392e+02   -1.36215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72044e+03    4.25986e+04    1.41112e+05   -8.67104e+03   -1.08130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03668e+03   -8.79396e+05    1.74203e+05   -7.05193e+05   -5.56687e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10899e+02   -2.12938e+02    9.90751e+01    3.40285e-06


DD  step 3244999  vol min/aver 0.444  load imb.: force  5.6%  pme mesh/force 0.631
           Step           Time
        3245000     6490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32230e+03    9.65183e+03    6.13417e+03    5.77462e+02   -1.34196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76110e+03    4.24078e+04    1.40472e+05   -8.66990e+03   -1.07883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05415e+03   -8.77457e+05    1.76603e+05   -7.00854e+05   -5.56441e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15182e+02   -2.12882e+02    2.00946e+02    3.38835e-06


DD  step 3249999  vol min/aver 0.492  load imb.: force  7.9%  pme mesh/force 0.655
           Step           Time
        3250000     6500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33290e+03    9.31074e+03    6.14654e+03    5.32631e+02   -1.25514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71502e+03    4.29782e+04    1.40983e+05   -8.66744e+03   -1.08004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10044e+03   -8.77859e+05    1.75247e+05   -7.02611e+05   -5.56226e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.12761e+02    1.40997e+02    3.44608e-06


DD  step 3254999  vol min/aver 0.603  load imb.: force  6.2%  pme mesh/force 0.635
           Step           Time
        3255000     6510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34960e+03    9.48250e+03    6.25961e+03    6.02265e+02   -1.38541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72921e+03    4.21679e+04    1.41268e+05   -8.64790e+03   -1.07958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03292e+03   -8.77722e+05    1.75940e+05   -7.01782e+05   -5.55998e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13999e+02   -2.11805e+02    1.81904e+02    3.53296e-06


DD  step 3259999  vol min/aver 0.610  load imb.: force  6.9%  pme mesh/force 0.636
           Step           Time
        3260000     6520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30729e+03    9.63284e+03    6.30356e+03    5.62572e+02   -1.36002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71932e+03    4.24342e+04    1.41686e+05   -8.64774e+03   -1.07922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10523e+03   -8.76478e+05    1.74056e+05   -7.02422e+05   -5.55727e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.11797e+02    2.21342e+02    3.54686e-06


DD  step 3264999  vol min/aver 0.615  load imb.: force  7.0%  pme mesh/force 0.639
           Step           Time
        3265000     6530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34218e+03    9.61618e+03    6.25598e+03    4.87094e+02   -1.33965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72398e+03    4.26355e+04    1.39802e+05   -8.68107e+03   -1.07916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98212e+03   -8.78331e+05    1.76344e+05   -7.01987e+05   -5.55525e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14720e+02   -2.13430e+02    2.32819e+01    3.73106e-06


DD  step 3269999  vol min/aver 0.552  load imb.: force  7.5%  pme mesh/force 0.625
           Step           Time
        3270000     6540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41910e+03    9.74511e+03    6.29653e+03    6.04896e+02   -1.39019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74081e+03    4.21918e+04    1.39868e+05   -8.66582e+03   -1.07833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07097e+03   -8.77444e+05    1.74798e+05   -7.02646e+05   -5.55258e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11961e+02   -2.12682e+02    9.74229e+00    3.36114e-06


DD  step 3274999  vol min/aver 0.620  load imb.: force  7.1%  pme mesh/force 0.639
           Step           Time
        3275000     6550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54191e+03    9.84338e+03    6.25953e+03    5.67657e+02   -1.31686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60161e+03    4.21144e+04    1.40336e+05   -8.67266e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05094e+03   -8.78161e+05    1.74684e+05   -7.03476e+05   -5.55061e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11758e+02   -2.13018e+02   -2.06069e+01    3.35404e-06


DD  step 3279999  vol min/aver 0.591  load imb.: force  7.6%  pme mesh/force 0.641
           Step           Time
        3280000     6560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50356e+03    9.63615e+03    6.15474e+03    5.60024e+02   -1.39938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68926e+03    4.23977e+04    1.40729e+05   -8.66645e+03   -1.07960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08445e+03   -8.77911e+05    1.76137e+05   -7.01774e+05   -5.54811e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14350e+02   -2.12713e+02    7.25050e+01    3.72918e-06


DD  step 3284999  vol min/aver 0.546  load imb.: force  6.9%  pme mesh/force 0.640
           Step           Time
        3285000     6570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45294e+03    9.33652e+03    6.27405e+03    5.25608e+02   -1.38283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76894e+03    4.25834e+04    1.39553e+05   -8.67801e+03   -1.07986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21782e+03   -8.79208e+05    1.75767e+05   -7.03441e+05   -5.54601e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.13280e+02    5.61574e+01    3.58057e-06


DD  step 3289999  vol min/aver 0.613  load imb.: force  7.1%  pme mesh/force 0.637
           Step           Time
        3290000     6580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42411e+03    9.34754e+03    6.16540e+03    5.36815e+02   -1.39261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78847e+03    4.24083e+04    1.38598e+05   -8.64080e+03   -1.07876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21026e+03   -8.79314e+05    1.75777e+05   -7.03537e+05   -5.54353e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.11457e+02   -1.64682e+02    3.75145e-06


DD  step 3294999  vol min/aver 0.576  load imb.: force  7.1%  pme mesh/force 0.648
           Step           Time
        3295000     6590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36126e+03    9.48891e+03    6.10572e+03    5.40416e+02   -1.38648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67234e+03    4.26692e+04    1.38296e+05   -8.63320e+03   -1.07669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00065e+03   -8.77579e+05    1.76888e+05   -7.00690e+05   -5.54162e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15692e+02   -2.11086e+02   -7.93682e+01    3.44946e-06


DD  step 3299999  vol min/aver 0.628  load imb.: force  9.4%  pme mesh/force 0.696
           Step           Time
        3300000     6600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32300e+03    9.61323e+03    6.28142e+03    5.71388e+02   -1.39096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78390e+03    4.22798e+04    1.39439e+05   -8.64220e+03   -1.07902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96450e+03   -8.78796e+05    1.74073e+05   -7.04724e+05   -5.53872e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.11526e+02   -2.72316e+01    3.35824e-06


DD  step 3304999  vol min/aver 0.550  load imb.: force  8.1%  pme mesh/force 0.699
           Step           Time
        3305000     6610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30357e+03    9.48486e+03    6.27586e+03    5.49048e+02   -1.44711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69453e+03    4.26259e+04    1.40289e+05   -8.66287e+03   -1.08128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04288e+03   -8.80120e+05    1.75307e+05   -7.04814e+05   -5.53661e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.12538e+02    4.20952e+01    3.34970e-06


DD  step 3309999  vol min/aver 0.591  load imb.: force  6.7%  pme mesh/force 0.647
           Step           Time
        3310000     6620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19327e+03    9.67886e+03    6.14852e+03    5.66494e+02   -1.35234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80739e+03    4.24528e+04    1.39390e+05   -8.67639e+03   -1.07806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13497e+03   -8.77716e+05    1.76258e+05   -7.01459e+05   -5.53424e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14566e+02   -2.13201e+02    1.02842e+02    3.72749e-06


DD  step 3314999  vol min/aver 0.567  load imb.: force  6.4%  pme mesh/force 0.639
           Step           Time
        3315000     6630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41206e+03    9.53509e+03    6.21089e+03    5.58927e+02   -1.37404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72729e+03    4.23200e+04    1.38036e+05   -8.69177e+03   -1.07771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09787e+03   -8.78873e+05    1.75514e+05   -7.03359e+05   -5.53207e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.13956e+02   -1.04142e+02    3.36135e-06


DD  step 3319999  vol min/aver 0.597  load imb.: force  7.2%  pme mesh/force 0.630
           Step           Time
        3320000     6640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42739e+03    9.48143e+03    6.24374e+03    5.66940e+02   -1.39534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69273e+03    4.26610e+04    1.39432e+05   -8.66623e+03   -1.07834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16085e+03   -8.77730e+05    1.75570e+05   -7.02160e+05   -5.52948e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.12702e+02    9.03160e+00    3.54692e-06


DD  step 3324999  vol min/aver 0.587  load imb.: force  6.3%  pme mesh/force 0.636
           Step           Time
        3325000     6650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28382e+03    9.46754e+03    6.21823e+03    5.44247e+02   -1.26299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76159e+03    4.26037e+04    1.40633e+05   -8.64178e+03   -1.08079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00493e+03   -8.79175e+05    1.75580e+05   -7.03595e+05   -5.52712e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11505e+02    1.53111e+01    3.49769e-06


DD  step 3329999  vol min/aver 0.584  load imb.: force  8.1%  pme mesh/force 0.633
           Step           Time
        3330000     6660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47732e+03    9.71506e+03    6.31760e+03    5.24186e+02   -1.36404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80564e+03    4.24360e+04    1.39850e+05   -8.64489e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21804e+03   -8.77502e+05    1.76090e+05   -7.01412e+05   -5.52495e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14267e+02   -2.11658e+02    9.53496e+01    3.63515e-06


DD  step 3334999  vol min/aver 0.596  load imb.: force  7.6%  pme mesh/force 0.643
           Step           Time
        3335000     6670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40820e+03    9.59788e+03    6.31424e+03    5.53549e+02   -1.38665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70083e+03    4.21070e+04    1.38723e+05   -8.65346e+03   -1.07710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05841e+03   -8.77672e+05    1.75456e+05   -7.02217e+05   -5.52261e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.12077e+02   -1.08589e+02    3.46111e-06


DD  step 3339999  vol min/aver 0.522  load imb.: force  6.5%  pme mesh/force 0.655
           Step           Time
        3340000     6680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35890e+03    9.63524e+03    6.26061e+03    5.41645e+02   -1.37594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68029e+03    4.24173e+04    1.40319e+05   -8.64033e+03   -1.08028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06978e+03   -8.79013e+05    1.76874e+05   -7.02139e+05   -5.52067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15667e+02   -2.11434e+02   -7.31663e+01    3.85814e-06


DD  step 3344999  vol min/aver 0.565  load imb.: force  7.9%  pme mesh/force 0.636
           Step           Time
        3345000     6690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26258e+03    9.46550e+03    6.23312e+03    5.23737e+02   -1.33538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70538e+03    4.26969e+04    1.40013e+05   -8.66365e+03   -1.08013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01479e+03   -8.79216e+05    1.73629e+05   -7.05587e+05   -5.51791e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.12576e+02   -6.82349e+01    3.64375e-06


DD  step 3349999  vol min/aver 0.504  load imb.: force  8.2%  pme mesh/force 0.635
           Step           Time
        3350000     6700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33049e+03    9.50849e+03    6.24695e+03    5.30666e+02   -1.31621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74032e+03    4.22130e+04    1.39143e+05   -8.64006e+03   -1.07698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18138e+03   -8.77045e+05    1.76065e+05   -7.00980e+05   -5.51594e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14222e+02   -2.11421e+02   -1.84405e+01    3.50206e-06


DD  step 3354999  vol min/aver 0.533  load imb.: force  6.6%  pme mesh/force 0.652
           Step           Time
        3355000     6710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45452e+03    9.58647e+03    6.14835e+03    6.11340e+02   -1.35442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70339e+03    4.25803e+04    1.40513e+05   -8.65174e+03   -1.07929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15102e+03   -8.77546e+05    1.75324e+05   -7.02222e+05   -5.51314e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11993e+02    1.43912e+01    3.40246e-06


DD  step 3359999  vol min/aver 0.469  load imb.: force  8.3%  pme mesh/force 0.648
           Step           Time
        3360000     6720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40199e+03    9.32043e+03    6.36672e+03    5.27325e+02   -1.43281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75404e+03    4.28535e+04    1.40888e+05   -8.65050e+03   -1.08104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15800e+03   -8.78851e+05    1.77309e+05   -7.01542e+05   -5.51133e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16443e+02   -2.11932e+02    1.19321e+02    3.57514e-06


DD  step 3364999  vol min/aver 0.604  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
        3365000     6730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56814e+03    9.45067e+03    6.22092e+03    6.06110e+02   -1.44258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65497e+03    4.24462e+04    1.38999e+05   -8.66122e+03   -1.07768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12247e+03   -8.77716e+05    1.76298e+05   -7.01418e+05   -5.50905e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14637e+02   -2.12457e+02   -6.72427e+01    3.56224e-06


DD  step 3369999  vol min/aver 0.619  load imb.: force  9.7%  pme mesh/force 0.673
           Step           Time
        3370000     6740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43733e+03    9.36594e+03    6.17967e+03    5.98670e+02   -1.33030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67924e+03    4.26880e+04    1.40836e+05   -8.67607e+03   -1.08107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95071e+03   -8.79337e+05    1.75155e+05   -7.04182e+05   -5.50664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.13185e+02    1.52304e+02    3.58671e-06


DD  step 3374999  vol min/aver 0.623  load imb.: force  7.2%  pme mesh/force 0.634
           Step           Time
        3375000     6750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44156e+03    9.70426e+03    6.10813e+03    5.87392e+02   -1.35557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66554e+03    4.25333e+04    1.40140e+05   -8.67548e+03   -1.07977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92321e+03   -8.78693e+05    1.75541e+05   -7.03152e+05   -5.50446e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.13156e+02   -6.17763e+01    3.52702e-06


DD  step 3379999  vol min/aver 0.633  load imb.: force  7.3%  pme mesh/force 0.632
           Step           Time
        3380000     6760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37161e+03    9.41813e+03    6.15532e+03    5.53295e+02   -1.29238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74450e+03    4.28144e+04    1.38953e+05   -8.65675e+03   -1.07938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99943e+03   -8.79318e+05    1.76591e+05   -7.02727e+05   -5.50225e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15161e+02   -2.12238e+02   -1.53973e+01    3.52979e-06


DD  step 3384999  vol min/aver 0.509  load imb.: force  6.4%  pme mesh/force 0.630
           Step           Time
        3385000     6770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57220e+03    9.69514e+03    6.12368e+03    6.03658e+02   -1.37567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69090e+03    4.22288e+04    1.40894e+05   -8.66130e+03   -1.08011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08886e+03   -8.78249e+05    1.75757e+05   -7.02492e+05   -5.49958e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.12461e+02    3.39886e+01    3.77266e-06


DD  step 3389999  vol min/aver 0.565  load imb.: force  8.8%  pme mesh/force 0.645
           Step           Time
        3390000     6780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30556e+03    9.13455e+03    6.25881e+03    5.87224e+02   -1.33591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73140e+03    4.26993e+04    1.40247e+05   -8.63715e+03   -1.07992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13320e+03   -8.78794e+05    1.74466e+05   -7.04328e+05   -5.49748e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11369e+02   -2.11279e+02   -3.18608e+01    3.32680e-06


DD  step 3394999  vol min/aver 0.554  load imb.: force  6.9%  pme mesh/force 0.644
           Step           Time
        3395000     6790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37921e+03    9.41740e+03    6.30251e+03    5.84245e+02   -1.40982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.83996e+03    4.23355e+04    1.40579e+05   -8.65750e+03   -1.07952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06380e+03   -8.78087e+05    1.76296e+05   -7.01792e+05   -5.49568e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14634e+02   -2.12275e+02    1.19412e+02    3.70530e-06


DD  step 3399999  vol min/aver 0.622  load imb.: force  6.8%  pme mesh/force 0.631
           Step           Time
        3400000     6800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49856e+03    9.48938e+03    6.22918e+03    5.50224e+02   -1.36626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61027e+03    4.22077e+04    1.39229e+05   -8.66528e+03   -1.07868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01065e+03   -8.78884e+05    1.75869e+05   -7.03015e+05   -5.49323e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.12656e+02   -1.50480e+02    3.33295e-06


DD  step 3404999  vol min/aver 0.575  load imb.: force  7.6%  pme mesh/force 0.656
           Step           Time
        3405000     6810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46661e+03    9.19603e+03    6.22727e+03    5.37776e+02   -1.43517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68586e+03    4.24116e+04    1.39884e+05   -8.61692e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.30172e+03   -8.78262e+05    1.73929e+05   -7.04333e+05   -5.49103e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.10292e+02   -1.46379e+02    3.58136e-06


DD  step 3409999  vol min/aver 0.616  load imb.: force  7.4%  pme mesh/force 0.704
           Step           Time
        3410000     6820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35802e+03    9.54744e+03    6.25383e+03    5.28784e+02   -1.38571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72377e+03    4.22406e+04    1.39593e+05   -8.65264e+03   -1.07852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10442e+03   -8.78213e+05    1.75342e+05   -7.02870e+05   -5.48898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.12037e+02    1.38548e+01    3.62875e-06


DD  step 3414999  vol min/aver 0.625  load imb.: force  6.5%  pme mesh/force 0.640
           Step           Time
        3415000     6830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47705e+03    9.74251e+03    6.32237e+03    6.49408e+02   -1.30625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65684e+03    4.21100e+04    1.38908e+05   -8.67730e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11411e+03   -8.77800e+05    1.74007e+05   -7.03793e+05   -5.48606e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.13245e+02   -7.69545e+01    3.61770e-06


DD  step 3419999  vol min/aver 0.649  load imb.: force  6.0%  pme mesh/force 0.641
           Step           Time
        3420000     6840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24631e+03    9.52250e+03    6.20214e+03    5.49987e+02   -1.31708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71884e+03    4.25887e+04    1.40305e+05   -8.65901e+03   -1.07994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12327e+03   -8.78663e+05    1.74449e+05   -7.04214e+05   -5.48417e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11339e+02   -2.12348e+02    6.95867e+01    3.28542e-06


DD  step 3424999  vol min/aver 0.586  load imb.: force  7.5%  pme mesh/force 0.637
           Step           Time
        3425000     6850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45686e+03    9.40621e+03    6.33354e+03    6.12141e+02   -1.35995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63334e+03    4.26696e+04    1.39515e+05   -8.65559e+03   -1.07945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15058e+03   -8.78684e+05    1.75961e+05   -7.02723e+05   -5.48197e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.12181e+02   -7.07059e+01    3.60736e-06


DD  step 3429999  vol min/aver 0.558  load imb.: force  8.0%  pme mesh/force 0.656
           Step           Time
        3430000     6860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35026e+03    9.70322e+03    6.20095e+03    5.43846e+02   -1.34630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74274e+03    4.23951e+04    1.40587e+05   -8.60954e+03   -1.07759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17133e+03   -8.75854e+05    1.75327e+05   -7.00528e+05   -5.47949e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.09932e+02    9.62154e+01    3.52019e-06


DD  step 3434999  vol min/aver 0.622  load imb.: force  9.1%  pme mesh/force 0.658
           Step           Time
        3435000     6870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24354e+03    9.48494e+03    6.25341e+03    5.38708e+02   -1.26102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62531e+03    4.22428e+04    1.39292e+05   -8.66517e+03   -1.07877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10216e+03   -8.78916e+05    1.74072e+05   -7.04844e+05   -5.47706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10665e+02   -2.12651e+02   -3.79651e+01    3.56764e-06


DD  step 3439999  vol min/aver 0.593  load imb.: force  7.6%  pme mesh/force 0.726
           Step           Time
        3440000     6880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50521e+03    9.34333e+03    6.22668e+03    5.48224e+02   -1.33704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69772e+03    4.23925e+04    1.40752e+05   -8.66094e+03   -1.08038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11248e+03   -8.78804e+05    1.75417e+05   -7.03387e+05   -5.47495e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.12443e+02    1.12501e+02    3.64272e-06


DD  step 3444999  vol min/aver 0.631  load imb.: force  6.2%  pme mesh/force 0.632
           Step           Time
        3445000     6890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46831e+03    9.86361e+03    6.22498e+03    5.41282e+02   -1.36809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77970e+03    4.20712e+04    1.39484e+05   -8.64197e+03   -1.07802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21954e+03   -8.77378e+05    1.76541e+05   -7.00837e+05   -5.47260e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15072e+02   -2.11515e+02   -8.43161e+01    3.71207e-06


DD  step 3449999  vol min/aver 0.620  load imb.: force  8.4%  pme mesh/force 0.681
           Step           Time
        3450000     6900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50932e+03    9.57093e+03    6.36748e+03    6.26754e+02   -1.32878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73688e+03    4.22682e+04    1.40023e+05   -8.65695e+03   -1.07941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10137e+03   -8.78192e+05    1.74958e+05   -7.03234e+05   -5.47008e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.12248e+02   -2.28713e+01    3.34192e-06


DD  step 3454999  vol min/aver 0.602  load imb.: force  7.3%  pme mesh/force 0.640
           Step           Time
        3455000     6910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44019e+03    9.64655e+03    6.20522e+03    5.97456e+02   -1.22206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59796e+03    4.20075e+04    1.40639e+05   -8.66459e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10641e+03   -8.78437e+05    1.77094e+05   -7.01343e+05   -5.46795e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16059e+02   -2.12622e+02    4.51807e+01    3.58868e-06


DD  step 3459999  vol min/aver 0.633  load imb.: force  6.4%  pme mesh/force 0.638
           Step           Time
        3460000     6920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42456e+03    9.45711e+03    6.21042e+03    5.96938e+02   -1.38721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67030e+03    4.19579e+04    1.40633e+05   -8.67858e+03   -1.07954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99382e+03   -8.78661e+05    1.73510e+05   -7.05151e+05   -5.46553e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.13308e+02    8.03313e+01    3.58926e-06


DD  step 3464999  vol min/aver 0.605  load imb.: force  8.5%  pme mesh/force 0.644
           Step           Time
        3465000     6930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54112e+03    9.35977e+03    6.12992e+03    5.36540e+02   -1.30390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75376e+03    4.25172e+04    1.41147e+05   -8.68471e+03   -1.08154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10194e+03   -8.79444e+05    1.75645e+05   -7.03799e+05   -5.46302e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.13609e+02    1.20984e+02    3.47640e-06


DD  step 3469999  vol min/aver 0.584  load imb.: force  6.6%  pme mesh/force 0.625
           Step           Time
        3470000     6940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29124e+03    9.44504e+03    6.15175e+03    5.65660e+02   -1.30806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70612e+03    4.23436e+04    1.41100e+05   -8.67490e+03   -1.08193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94772e+03   -8.80364e+05    1.75108e+05   -7.05256e+05   -5.46109e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.13127e+02    1.28309e+02    3.42549e-06


DD  step 3474999  vol min/aver 0.579  load imb.: force  5.7%  pme mesh/force 0.637
           Step           Time
        3475000     6950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49525e+03    9.58786e+03    6.46102e+03    4.99258e+02   -1.37567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73253e+03    4.22067e+04    1.39646e+05   -8.65042e+03   -1.07804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05546e+03   -8.77383e+05    1.75770e+05   -7.01613e+05   -5.45885e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11928e+02    4.64592e+01    3.63931e-06


DD  step 3479999  vol min/aver 0.620  load imb.: force  7.6%  pme mesh/force 0.641
           Step           Time
        3480000     6960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28281e+03    9.40715e+03    6.18495e+03    5.94493e+02   -1.39265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75895e+03    4.22326e+04    1.40486e+05   -8.66539e+03   -1.08116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.89591e+03   -8.80375e+05    1.75239e+05   -7.05136e+05   -5.45681e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.12661e+02    2.30919e+01    3.49675e-06


DD  step 3484999  vol min/aver 0.588  load imb.: force  6.3%  pme mesh/force 0.639
           Step           Time
        3485000     6970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.63071e+03    9.49594e+03    6.17309e+03    5.65252e+02   -1.41852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63427e+03    4.21253e+04    1.38442e+05   -8.65192e+03   -1.07722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11750e+03   -8.78105e+05    1.76312e+05   -7.01793e+05   -5.45432e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14664e+02   -2.12002e+02   -2.32743e+02    3.52348e-06


DD  step 3489999  vol min/aver 0.578  load imb.: force  6.8%  pme mesh/force 0.625
           Step           Time
        3490000     6980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42004e+03    9.42053e+03    6.26715e+03    5.12432e+02   -1.39535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65650e+03    4.23041e+04    1.39276e+05   -8.63267e+03   -1.07798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12604e+03   -8.78026e+05    1.75622e+05   -7.02403e+05   -5.45200e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11060e+02   -1.04205e+02    3.60859e-06


DD  step 3494999  vol min/aver 0.589  load imb.: force  7.0%  pme mesh/force 0.649
           Step           Time
        3495000     6990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51393e+03    9.64504e+03    6.21178e+03    5.86559e+02   -1.33421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62934e+03    4.21551e+04    1.40930e+05   -8.65871e+03   -1.07955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01401e+03   -8.77858e+05    1.75666e+05   -7.02191e+05   -5.44956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13510e+02   -2.12334e+02    1.09601e+02    3.52686e-06


DD  step 3499999  vol min/aver 0.622  load imb.: force  6.8%  pme mesh/force 0.652
           Step           Time
        3500000     7000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41667e+03    9.47698e+03    6.22381e+03    5.45690e+02   -1.32167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66087e+03    4.19893e+04    1.41698e+05   -8.66037e+03   -1.08387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93733e+03   -8.81904e+05    1.72584e+05   -7.09319e+05   -5.44727e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08010e+02   -2.12415e+02    3.78846e+01    3.34155e-06


DD  step 3504999  vol min/aver 0.573  load imb.: force  7.6%  pme mesh/force 0.631
           Step           Time
        3505000     7010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26711e+03    9.67558e+03    6.23769e+03    5.58274e+02   -1.32171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67453e+03    4.23191e+04    1.38755e+05   -8.62472e+03   -1.07699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03385e+03   -8.77411e+05    1.75040e+05   -7.02371e+05   -5.44520e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.10672e+02   -1.55916e+02    3.47641e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3509999  vol min/aver 0.579! load imb.: force  7.1%  pme mesh/force 0.650
           Step           Time
        3510000     7020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23301e+03    9.40144e+03    6.25451e+03    5.37106e+02   -1.34013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73428e+03    4.23336e+04    1.41181e+05   -8.63034e+03   -1.08282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02963e+03   -8.81089e+05    1.73939e+05   -7.07150e+05   -5.44289e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.10946e+02   -6.79225e+01    3.42743e-06


DD  step 3514999  vol min/aver 0.626  load imb.: force  8.4%  pme mesh/force 0.651
           Step           Time
        3515000     7030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46145e+03    9.64273e+03    6.24698e+03    5.69135e+02   -1.38907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62102e+03    4.19944e+04    1.39241e+05   -8.64116e+03   -1.07693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14131e+03   -8.77046e+05    1.75418e+05   -7.01627e+05   -5.44065e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11475e+02   -8.57751e+01    3.60445e-06


DD  step 3519999  vol min/aver 0.584  load imb.: force  8.3%  pme mesh/force 0.612
           Step           Time
        3520000     7040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51255e+03    9.67655e+03    6.24632e+03    6.10933e+02   -1.27242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63667e+03    4.18565e+04    1.38113e+05   -8.63224e+03   -1.07709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12060e+03   -8.78219e+05    1.75075e+05   -7.03144e+05   -5.43820e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.11039e+02   -1.82984e+02    3.52116e-06


DD  step 3524999  vol min/aver 0.618  load imb.: force  7.3%  pme mesh/force 0.655
           Step           Time
        3525000     7050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39109e+03    9.67672e+03    6.39928e+03    5.88084e+02   -1.36921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76530e+03    4.20457e+04    1.41299e+05   -8.65981e+03   -1.08126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13721e+03   -8.78983e+05    1.74825e+05   -7.04158e+05   -5.43571e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.12388e+02    1.32974e+02    3.47903e-06


DD  step 3529999  vol min/aver 0.596  load imb.: force  8.0%  pme mesh/force 0.635
           Step           Time
        3530000     7060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30549e+03    9.62945e+03    6.17193e+03    5.57324e+02   -1.35244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72802e+03    4.21510e+04    1.40816e+05   -8.66692e+03   -1.08205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05126e+03   -8.80662e+05    1.75198e+05   -7.05464e+05   -5.43361e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.12736e+02    6.24419e+01    3.54444e-06


DD  step 3534999  vol min/aver 0.570  load imb.: force  6.5%  pme mesh/force 0.647
           Step           Time
        3535000     7070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44153e+03    9.66893e+03    6.23747e+03    5.62513e+02   -1.35881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72015e+03    4.19330e+04    1.40033e+05   -8.64274e+03   -1.07903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13309e+03   -8.78302e+05    1.76001e+05   -7.02301e+05   -5.43162e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14107e+02   -2.11552e+02   -4.54767e+01    3.55251e-06

Writing checkpoint, step 3537650 at Fri Jun 23 23:18:05 2023



DD  step 3539999  vol min/aver 0.599  load imb.: force  6.9%  pme mesh/force 0.635
           Step           Time
        3540000     7080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41498e+03    9.41262e+03    6.23009e+03    5.54490e+02   -1.40672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72022e+03    4.20369e+04    1.41177e+05   -8.69806e+03   -1.08114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02097e+03   -8.79679e+05    1.75223e+05   -7.04456e+05   -5.42917e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.14266e+02    2.03487e+02    3.57238e-06


DD  step 3544999  vol min/aver 0.563  load imb.: force  6.6%  pme mesh/force 0.637
           Step           Time
        3545000     7090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32292e+03    9.80082e+03    6.32598e+03    6.40352e+02   -1.33418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69900e+03    4.17751e+04    1.41020e+05   -8.68256e+03   -1.08033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07771e+03   -8.78689e+05    1.75134e+05   -7.03555e+05   -5.42684e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.13504e+02    5.29963e+01    3.53066e-06


DD  step 3549999  vol min/aver 0.613  load imb.: force  7.3%  pme mesh/force 0.637
           Step           Time
        3550000     7100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45004e+03    9.64540e+03    6.24155e+03    6.18920e+02   -1.39533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69691e+03    4.19286e+04    1.38511e+05   -8.63958e+03   -1.07551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25017e+03   -8.76200e+05    1.75744e+05   -7.00455e+05   -5.42509e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.11398e+02   -1.43104e+01    3.57775e-06


DD  step 3554999  vol min/aver 0.588  load imb.: force  7.1%  pme mesh/force 0.636
           Step           Time
        3555000     7110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33407e+03    9.61963e+03    6.17759e+03    5.61598e+02   -1.31840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73239e+03    4.23432e+04    1.38728e+05   -8.65697e+03   -1.07849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07425e+03   -8.78891e+05    1.75598e+05   -7.03292e+05   -5.42271e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.12248e+02   -5.55263e+01    3.65636e-06


DD  step 3559999  vol min/aver 0.557  load imb.: force  7.2%  pme mesh/force 0.624
           Step           Time
        3560000     7120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29733e+03    9.85390e+03    6.14539e+03    5.53980e+02   -1.37464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62212e+03    4.20141e+04    1.38469e+05   -8.66497e+03   -1.07673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02784e+03   -8.77790e+05    1.74787e+05   -7.03004e+05   -5.42025e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11941e+02   -2.12640e+02   -6.33819e+01    3.60727e-06


DD  step 3564999  vol min/aver 0.589  load imb.: force  5.9%  pme mesh/force 0.630
           Step           Time
        3565000     7130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56451e+03    9.52969e+03    6.22006e+03    5.49900e+02   -1.32912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64078e+03    4.20508e+04    1.39002e+05   -8.64473e+03   -1.07720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10850e+03   -8.77508e+05    1.75392e+05   -7.02115e+05   -5.41780e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.11650e+02   -1.60017e+02    3.44748e-06


DD  step 3569999  vol min/aver 0.602  load imb.: force  9.0%  pme mesh/force 0.643
           Step           Time
        3570000     7140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56444e+03    9.58188e+03    6.29260e+03    6.11651e+02   -1.32235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60216e+03    4.22767e+04    1.38889e+05   -8.66828e+03   -1.07827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01113e+03   -8.78426e+05    1.75982e+05   -7.02444e+05   -5.41614e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14074e+02   -2.12803e+02   -1.70823e+02    3.70181e-06


DD  step 3574999  vol min/aver 0.531  load imb.: force  8.3%  pme mesh/force 0.632
           Step           Time
        3575000     7150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25497e+03    9.24447e+03    6.17023e+03    5.16615e+02   -1.27623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64081e+03    4.24851e+04    1.38907e+05   -8.65420e+03   -1.07750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95795e+03   -8.78249e+05    1.74072e+05   -7.04176e+05   -5.41383e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.12113e+02   -1.53757e+02    3.48479e-06


DD  step 3579999  vol min/aver 0.581  load imb.: force  7.4%  pme mesh/force 0.662
           Step           Time
        3580000     7160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49972e+03    9.77775e+03    6.23072e+03    6.09251e+02   -1.35284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71086e+03    4.18759e+04    1.40104e+05   -8.65896e+03   -1.07761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02735e+03   -8.76782e+05    1.75691e+05   -7.01091e+05   -5.41147e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.12346e+02    9.72636e+01    3.61205e-06


DD  step 3584999  vol min/aver 0.574  load imb.: force  6.2%  pme mesh/force 0.637
           Step           Time
        3585000     7170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42940e+03    9.63125e+03    6.20647e+03    5.80932e+02   -1.35928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75224e+03    4.23953e+04    1.40418e+05   -8.66691e+03   -1.07872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15295e+03   -8.77178e+05    1.75724e+05   -7.01454e+05   -5.40916e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.12736e+02    2.24359e+02    3.50507e-06


DD  step 3589999  vol min/aver 0.535  load imb.: force  7.5%  pme mesh/force 0.653
           Step           Time
        3590000     7180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45963e+03    9.69803e+03    6.25578e+03    5.21406e+02   -1.38564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62466e+03    4.20931e+04    1.39228e+05   -8.61309e+03   -1.07735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18816e+03   -8.77284e+05    1.75904e+05   -7.01380e+05   -5.40701e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.10105e+02   -1.85833e+02    3.64565e-06


DD  step 3594999  vol min/aver 0.596  load imb.: force  6.7%  pme mesh/force 0.647
           Step           Time
        3595000     7190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38521e+03    9.72945e+03    6.14217e+03    5.54704e+02   -1.39688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72226e+03    4.21012e+04    1.40430e+05   -8.65292e+03   -1.08121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20544e+03   -8.79987e+05    1.75037e+05   -7.04949e+05   -5.40465e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12388e+02   -2.12050e+02    5.02139e+01    3.53767e-06


DD  step 3599999  vol min/aver 0.566  load imb.: force  8.0%  pme mesh/force 0.646
           Step           Time
        3600000     7200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42734e+03    9.50024e+03    6.10802e+03    5.38679e+02   -1.38637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72741e+03    4.22954e+04    1.42005e+05   -8.64909e+03   -1.08200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09438e+03   -8.79343e+05    1.76116e+05   -7.03226e+05   -5.40233e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14314e+02   -2.11863e+02    1.94939e+02    3.78601e-06


DD  step 3604999  vol min/aver 0.586  load imb.: force  7.2%  pme mesh/force 0.630
           Step           Time
        3605000     7210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35989e+03    9.46412e+03    6.23746e+03    5.91664e+02   -1.47140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68295e+03    4.20767e+04    1.39857e+05   -8.66118e+03   -1.08079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.88957e+03   -8.80764e+05    1.76143e+05   -7.04620e+05   -5.40008e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14362e+02   -2.12455e+02   -5.61828e+01    3.55733e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3609999  vol min/aver 0.599! load imb.: force  8.6%  pme mesh/force 0.644
           Step           Time
        3610000     7220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38989e+03    9.77532e+03    6.22434e+03    5.56613e+02   -1.44679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65011e+03    4.20782e+04    1.39707e+05   -8.65793e+03   -1.08018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07214e+03   -8.79833e+05    1.73748e+05   -7.06085e+05   -5.39746e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.12296e+02   -1.51543e+02    3.43733e-06


DD  step 3614999  vol min/aver 0.585  load imb.: force  8.8%  pme mesh/force 0.659
           Step           Time
        3615000     7230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34761e+03    9.53060e+03    6.24006e+03    5.48920e+02   -1.34565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69047e+03    4.20876e+04    1.41236e+05   -8.68008e+03   -1.07842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10586e+03   -8.76656e+05    1.74889e+05   -7.01767e+05   -5.39556e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.13382e+02    2.15285e+02    3.55308e-06


DD  step 3619999  vol min/aver 0.577  load imb.: force  9.6%  pme mesh/force 0.673
           Step           Time
        3620000     7240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48725e+03    9.53743e+03    6.22715e+03    5.78662e+02   -1.33856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70473e+03    4.21231e+04    1.39412e+05   -8.64968e+03   -1.07818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07821e+03   -8.78017e+05    1.74839e+05   -7.03177e+05   -5.39313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.11892e+02   -5.11382e+01    3.50703e-06


DD  step 3624999  vol min/aver 0.562  load imb.: force  7.1%  pme mesh/force 0.651
           Step           Time
        3625000     7250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39229e+03    9.42371e+03    6.20967e+03    6.29026e+02   -1.32496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70583e+03    4.21392e+04    1.38707e+05   -8.65065e+03   -1.07787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07933e+03   -8.78559e+05    1.75730e+05   -7.02830e+05   -5.39134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.11939e+02   -1.47187e+02    3.90204e-06


DD  step 3629999  vol min/aver 0.629  load imb.: force  6.1%  pme mesh/force 0.637
           Step           Time
        3630000     7260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.58903e+03    9.43979e+03    6.24492e+03    5.80830e+02   -1.33322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63156e+03    4.20005e+04    1.41513e+05   -8.69989e+03   -1.08210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02600e+03   -8.80103e+05    1.75811e+05   -7.04292e+05   -5.38928e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.14356e+02    9.03077e+01    3.63004e-06


DD  step 3634999  vol min/aver 0.586  load imb.: force  5.9%  pme mesh/force 0.640
           Step           Time
        3635000     7270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27602e+03    9.66839e+03    6.26185e+03    5.76682e+02   -1.38249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74374e+03    4.21825e+04    1.39118e+05   -8.64664e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01120e+03   -8.78100e+05    1.76150e+05   -7.01950e+05   -5.38687e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14374e+02   -2.11743e+02   -7.90585e+01    3.56081e-06


DD  step 3639999  vol min/aver 0.556  load imb.: force  8.1%  pme mesh/force 0.672
           Step           Time
        3640000     7280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51758e+03    9.39593e+03    6.19101e+03    5.36176e+02   -1.42051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78564e+03    4.20867e+04    1.38749e+05   -8.65995e+03   -1.07687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25609e+03   -8.77436e+05    1.76827e+05   -7.00610e+05   -5.38473e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15581e+02   -2.12395e+02   -1.48025e+01    3.83483e-06


DD  step 3644999  vol min/aver 0.573  load imb.: force  6.1%  pme mesh/force 0.636
           Step           Time
        3645000     7290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44992e+03    9.47321e+03    6.22284e+03    6.10784e+02   -1.32341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73808e+03    4.19702e+04    1.39674e+05   -8.67219e+03   -1.07739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05475e+03   -8.77196e+05    1.75803e+05   -7.01393e+05   -5.38284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.12995e+02    2.48537e+01    3.48527e-06


DD  step 3649999  vol min/aver 0.593  load imb.: force  7.1%  pme mesh/force 0.643
           Step           Time
        3650000     7300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41111e+03    9.49979e+03    6.15167e+03    5.59318e+02   -1.38662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65838e+03    4.23710e+04    1.40005e+05   -8.64754e+03   -1.07855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.31803e+03   -8.77610e+05    1.75986e+05   -7.01624e+05   -5.38077e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14082e+02   -2.11787e+02   -3.77535e+01    3.98811e-06


DD  step 3654999  vol min/aver 0.551  load imb.: force  9.1%  pme mesh/force 0.643
           Step           Time
        3655000     7310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49510e+03    9.52837e+03    6.23726e+03    5.58870e+02   -1.31784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.57987e+03    4.20182e+04    1.41204e+05   -8.65014e+03   -1.07999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17222e+03   -8.78168e+05    1.76710e+05   -7.01458e+05   -5.37826e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15373e+02   -2.11914e+02    5.40256e+01    3.65195e-06


DD  step 3659999  vol min/aver 0.570  load imb.: force  6.7%  pme mesh/force 0.658
           Step           Time
        3660000     7320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43561e+03    9.78263e+03    6.24966e+03    5.36472e+02   -1.34309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64018e+03    4.18449e+04    1.39125e+05   -8.67974e+03   -1.07951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95483e+03   -8.79961e+05    1.75498e+05   -7.04463e+05   -5.37540e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.13365e+02   -1.26747e+02    3.42889e-06


DD  step 3664999  vol min/aver 0.577  load imb.: force  6.9%  pme mesh/force 0.649
           Step           Time
        3665000     7330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35704e+03    9.68326e+03    6.27801e+03    5.18784e+02   -1.30676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73042e+03    4.17499e+04    1.39898e+05   -8.64873e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12681e+03   -8.77416e+05    1.75418e+05   -7.01999e+05   -5.37356e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11845e+02    6.75236e+01    3.47156e-06


DD  step 3669999  vol min/aver 0.535  load imb.: force  7.8%  pme mesh/force 0.622
           Step           Time
        3670000     7340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53435e+03    9.45611e+03    6.17523e+03    5.71092e+02   -1.25311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69027e+03    4.20910e+04    1.40315e+05   -8.65728e+03   -1.07928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06489e+03   -8.78292e+05    1.75799e+05   -7.02493e+05   -5.37113e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13747e+02   -2.12264e+02    4.06877e+01    3.70408e-06


DD  step 3674999  vol min/aver 0.620  load imb.: force  6.6%  pme mesh/force 0.634
           Step           Time
        3675000     7350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35551e+03    9.46643e+03    6.16901e+03    5.79939e+02   -1.36598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74589e+03    4.23202e+04    1.38853e+05   -8.64965e+03   -1.07818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92556e+03   -8.78778e+05    1.74884e+05   -7.03894e+05   -5.36902e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.11890e+02   -1.29573e+02    3.57285e-06


DD  step 3679999  vol min/aver 0.537  load imb.: force  7.1%  pme mesh/force 0.629
           Step           Time
        3680000     7360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38112e+03    9.66433e+03    6.34120e+03    5.77654e+02   -1.27707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80911e+03    4.20333e+04    1.40446e+05   -8.66811e+03   -1.08009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02381e+03   -8.78756e+05    1.76595e+05   -7.02161e+05   -5.36718e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15169e+02   -2.12794e+02    1.67574e+02    3.71882e-06


DD  step 3684999  vol min/aver 0.517  load imb.: force  6.4%  pme mesh/force 0.642
           Step           Time
        3685000     7370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37569e+03    9.45625e+03    6.19021e+03    5.42323e+02   -1.38329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81156e+03    4.25654e+04    1.40967e+05   -8.64717e+03   -1.07977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09960e+03   -8.77796e+05    1.75373e+05   -7.02423e+05   -5.36437e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11769e+02    1.48328e+02    3.56905e-06


DD  step 3689999  vol min/aver 0.508  load imb.: force  6.6%  pme mesh/force 0.646
           Step           Time
        3690000     7380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39817e+03    9.78788e+03    6.29716e+03    5.90751e+02   -1.33604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66142e+03    4.23061e+04    1.39445e+05   -8.67714e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96812e+03   -8.79046e+05    1.75179e+05   -7.03866e+05   -5.36185e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.13237e+02   -2.20001e+01    3.57728e-06


DD  step 3694999  vol min/aver 0.590  load imb.: force  6.4%  pme mesh/force 0.637
           Step           Time
        3695000     7390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38684e+03    9.47253e+03    6.27132e+03    5.49127e+02   -1.34788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79994e+03    4.27493e+04    1.39751e+05   -8.64815e+03   -1.07781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07401e+03   -8.76747e+05    1.75404e+05   -7.01342e+05   -5.36023e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11817e+02    7.10168e+01    3.67540e-06


DD  step 3699999  vol min/aver 0.597  load imb.: force  6.7%  pme mesh/force 0.637
           Step           Time
        3700000     7400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37746e+03    9.56130e+03    6.29145e+03    5.83055e+02   -1.36490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66858e+03    4.24228e+04    1.39508e+05   -8.65410e+03   -1.07850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08031e+03   -8.78030e+05    1.74363e+05   -7.03667e+05   -5.35789e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.12108e+02   -1.08144e+02    3.48856e-06


DD  step 3704999  vol min/aver 0.548  load imb.: force  8.7%  pme mesh/force 0.516
           Step           Time
        3705000     7410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35199e+03    9.71257e+03    6.27584e+03    5.52550e+02   -1.30440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70144e+03    4.23714e+04    1.39758e+05   -8.65742e+03   -1.07877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06671e+03   -8.77942e+05    1.75064e+05   -7.02878e+05   -5.35598e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.12270e+02   -1.09699e+02    3.52442e-06


DD  step 3709999  vol min/aver 0.586  load imb.: force 10.0%  pme mesh/force 0.640
           Step           Time
        3710000     7420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31488e+03    9.62108e+03    6.36937e+03    5.53238e+02   -1.26018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68956e+03    4.22428e+04    1.39745e+05   -8.65626e+03   -1.07937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09139e+03   -8.78661e+05    1.76818e+05   -7.01843e+05   -5.35362e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15565e+02   -2.12214e+02   -1.84734e+01    3.30323e-06


DD  step 3714999  vol min/aver 0.569  load imb.: force  8.3%  pme mesh/force 0.647
           Step           Time
        3715000     7430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42427e+03    9.26176e+03    6.25379e+03    5.32305e+02   -1.31938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73195e+03    4.24452e+04    1.41184e+05   -8.66812e+03   -1.08123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09789e+03   -8.79290e+05    1.75373e+05   -7.03916e+05   -5.35162e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.12795e+02    8.70269e+01    3.59143e-06


DD  step 3719999  vol min/aver 0.557  load imb.: force  7.0%  pme mesh/force 0.643
           Step           Time
        3720000     7440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37956e+03    9.83236e+03    6.34325e+03    5.72969e+02   -1.42042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71878e+03    4.22581e+04    1.41269e+05   -8.64423e+03   -1.08004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07730e+03   -8.77658e+05    1.75943e+05   -7.01715e+05   -5.34915e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14005e+02   -2.11625e+02    1.38185e+02    3.51074e-06


DD  step 3724999  vol min/aver 0.564  load imb.: force  8.0%  pme mesh/force 0.630
           Step           Time
        3725000     7450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36317e+03    9.45125e+03    6.46966e+03    5.44361e+02   -1.32215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74327e+03    4.24701e+04    1.40035e+05   -8.66542e+03   -1.07989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06408e+03   -8.78733e+05    1.75233e+05   -7.03500e+05   -5.34703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.12663e+02    1.05413e+02    3.58103e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3729999  vol min/aver 0.585! load imb.: force  6.6%  pme mesh/force 0.634
           Step           Time
        3730000     7460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30066e+03    9.53931e+03    6.32915e+03    5.96157e+02   -1.38560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70778e+03    4.30348e+04    1.41506e+05   -8.66688e+03   -1.08234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11332e+03   -8.79263e+05    1.76063e+05   -7.03200e+05   -5.34456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14218e+02   -2.12734e+02    1.56795e+02    3.54589e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3734999  vol min/aver 0.610! load imb.: force  7.2%  pme mesh/force 0.639
           Step           Time
        3735000     7470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41642e+03    9.44157e+03    6.27476e+03    5.81617e+02   -1.37928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71616e+03    4.27376e+04    1.39359e+05   -8.64512e+03   -1.07880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03065e+03   -8.78266e+05    1.75418e+05   -7.02848e+05   -5.34246e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11669e+02   -8.60454e+01    3.64515e-06


DD  step 3739999  vol min/aver 0.602  load imb.: force  8.4%  pme mesh/force 0.657
           Step           Time
        3740000     7480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46806e+03    9.57613e+03    6.15659e+03    5.12874e+02   -1.29503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73070e+03    4.22862e+04    1.42880e+05   -8.67654e+03   -1.08339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06183e+03   -8.79686e+05    1.75423e+05   -7.04263e+05   -5.34014e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.13208e+02    2.07408e+02    3.57756e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3744999  vol min/aver 0.570! load imb.: force  7.9%  pme mesh/force 0.643
           Step           Time
        3745000     7490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34407e+03    9.61501e+03    6.29086e+03    6.12700e+02   -1.32667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63485e+03    4.26256e+04    1.39579e+05   -8.65256e+03   -1.07823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03084e+03   -8.77481e+05    1.74189e+05   -7.03293e+05   -5.33763e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.12032e+02   -9.59595e+00    3.56756e-06


DD  step 3749999  vol min/aver 0.532  load imb.: force  8.9%  pme mesh/force 0.688
           Step           Time
        3750000     7500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27547e+03    9.18401e+03    6.18536e+03    5.54795e+02   -1.29390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64211e+03    4.30073e+04    1.40269e+05   -8.63132e+03   -1.07910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01819e+03   -8.77887e+05    1.74733e+05   -7.03154e+05   -5.33608e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11845e+02   -2.10994e+02    2.66319e+00    3.75314e-06


DD  step 3754999  vol min/aver 0.571  load imb.: force  9.5%  pme mesh/force 0.660
           Step           Time
        3755000     7510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42450e+03    9.22376e+03    6.27161e+03    5.36422e+02   -1.36623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76992e+03    4.28286e+04    1.40611e+05   -8.66721e+03   -1.08050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05680e+03   -8.78811e+05    1.76086e+05   -7.02725e+05   -5.33343e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.12750e+02    8.12545e+01    3.74006e-06


DD  step 3759999  vol min/aver 0.588  load imb.: force  6.9%  pme mesh/force 0.629
           Step           Time
        3760000     7520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35753e+03    9.59600e+03    6.18792e+03    5.35753e+02   -1.36291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69355e+03    4.25225e+04    1.38763e+05   -8.62959e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10064e+03   -8.77395e+05    1.75667e+05   -7.01728e+05   -5.33159e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10910e+02   -2.31210e+01    3.53004e-06


DD  step 3764999  vol min/aver 0.611  load imb.: force  7.6%  pme mesh/force 0.631
           Step           Time
        3765000     7530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50962e+03    9.69827e+03    6.15231e+03    5.52264e+02   -1.36195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70783e+03    4.25194e+04    1.39413e+05   -8.68551e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.21800e+03   -8.78200e+05    1.75149e+05   -7.03051e+05   -5.32906e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.13649e+02   -1.95862e+01    3.69988e-06


DD  step 3769999  vol min/aver 0.593  load imb.: force  7.0%  pme mesh/force 0.643
           Step           Time
        3770000     7540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39858e+03    9.46905e+03    6.22974e+03    5.85352e+02   -1.38211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69195e+03    4.25271e+04    1.40320e+05   -8.64956e+03   -1.07976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02170e+03   -8.78545e+05    1.74639e+05   -7.03906e+05   -5.32701e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11677e+02   -2.11886e+02    1.06401e+02    3.53035e-06


DD  step 3774999  vol min/aver 0.633  load imb.: force  6.4%  pme mesh/force 0.633
           Step           Time
        3775000     7550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41068e+03    1.00069e+04    6.38788e+03    5.73554e+02   -1.35798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75442e+03    4.20506e+04    1.39678e+05   -8.64973e+03   -1.07880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07118e+03   -8.77870e+05    1.75995e+05   -7.01875e+05   -5.32459e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14097e+02   -2.11894e+02   -1.33731e+00    3.55744e-06


DD  step 3779999  vol min/aver 0.593  load imb.: force  7.7%  pme mesh/force 0.664
           Step           Time
        3780000     7560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27973e+03    9.82570e+03    6.09039e+03    5.67041e+02   -1.37431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70557e+03    4.25280e+04    1.40887e+05   -8.65616e+03   -1.08025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02851e+03   -8.78368e+05    1.75634e+05   -7.02734e+05   -5.32236e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.12209e+02    1.22736e+02    3.45518e-06


DD  step 3784999  vol min/aver 0.575  load imb.: force  6.9%  pme mesh/force 0.638
           Step           Time
        3785000     7570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45235e+03    9.61483e+03    6.13457e+03    5.38972e+02   -1.30759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68282e+03    4.26967e+04    1.41041e+05   -8.64765e+03   -1.07980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07367e+03   -8.77525e+05    1.75164e+05   -7.02361e+05   -5.32017e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11793e+02    1.28544e+02    3.23361e-06


DD  step 3789999  vol min/aver 0.571  load imb.: force  7.7%  pme mesh/force 0.640
           Step           Time
        3790000     7580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46047e+03    9.67104e+03    6.30381e+03    6.24344e+02   -1.37545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69704e+03    4.24046e+04    1.39695e+05   -8.66023e+03   -1.07961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00699e+03   -8.78786e+05    1.76204e+05   -7.02582e+05   -5.31792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.12408e+02   -8.41169e+01    3.35218e-06


DD  step 3794999  vol min/aver 0.548  load imb.: force  5.6%  pme mesh/force 0.635
           Step           Time
        3795000     7590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40015e+03    9.61786e+03    6.38758e+03    5.74340e+02   -1.33083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67329e+03    4.22224e+04    1.41062e+05   -8.66252e+03   -1.08154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06154e+03   -8.79533e+05    1.75921e+05   -7.03612e+05   -5.31572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13965e+02   -2.12521e+02    1.05550e+02    3.71843e-06


DD  step 3799999  vol min/aver 0.531  load imb.: force  6.9%  pme mesh/force 0.639
           Step           Time
        3800000     7600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33536e+03    9.81084e+03    6.17481e+03    5.53765e+02   -1.33502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75114e+03    4.25023e+04    1.40174e+05   -8.67230e+03   -1.07905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08328e+03   -8.77676e+05    1.74387e+05   -7.03289e+05   -5.31305e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11228e+02   -2.13000e+02    3.60668e+01    3.67851e-06


DD  step 3804999  vol min/aver 0.627  load imb.: force  8.4%  pme mesh/force 0.635
           Step           Time
        3805000     7610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49216e+03    9.54475e+03    6.20706e+03    6.19018e+02   -1.40482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70053e+03    4.24293e+04    1.40815e+05   -8.66429e+03   -1.07915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06698e+03   -8.77342e+05    1.74621e+05   -7.02721e+05   -5.31091e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.12607e+02    1.06384e+02    3.54962e-06


DD  step 3809999  vol min/aver 0.581  load imb.: force  7.3%  pme mesh/force 0.642
           Step           Time
        3810000     7620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44424e+03    9.62203e+03    6.17973e+03    5.96648e+02   -1.39126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74039e+03    4.22802e+04    1.39847e+05   -8.67910e+03   -1.07993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99371e+03   -8.79292e+05    1.74217e+05   -7.05075e+05   -5.30854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10924e+02   -2.13334e+02    8.98603e+01    3.52716e-06


DD  step 3814999  vol min/aver 0.632  load imb.: force  8.4%  pme mesh/force 0.642
           Step           Time
        3815000     7630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.55008e+03    9.78170e+03    6.22066e+03    6.05967e+02   -1.38921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63618e+03    4.25250e+04    1.38369e+05   -8.61314e+03   -1.07646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14841e+03   -8.76625e+05    1.76741e+05   -6.99884e+05   -5.30669e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15429e+02   -2.10107e+02   -1.70747e+02    3.60783e-06


DD  step 3819999  vol min/aver 0.575  load imb.: force  6.9%  pme mesh/force 0.628
           Step           Time
        3820000     7640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44544e+03    9.51692e+03    6.24259e+03    5.97732e+02   -1.33629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63655e+03    4.22803e+04    1.40553e+05   -8.65393e+03   -1.07991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08863e+03   -8.78536e+05    1.74825e+05   -7.03712e+05   -5.30449e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.12100e+02    1.98102e+01    3.53149e-06


DD  step 3824999  vol min/aver 0.585  load imb.: force  6.2%  pme mesh/force 0.645
           Step           Time
        3825000     7650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41412e+03    9.69485e+03    6.17598e+03    5.66625e+02   -1.33983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67714e+03    4.24766e+04    1.39599e+05   -8.66822e+03   -1.07895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09602e+03   -8.78256e+05    1.76067e+05   -7.02190e+05   -5.30224e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14225e+02   -2.12800e+02    1.86333e+00    3.51302e-06


DD  step 3829999  vol min/aver 0.547  load imb.: force  7.6%  pme mesh/force 0.644
           Step           Time
        3830000     7660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38307e+03    9.32912e+03    6.29463e+03    5.76765e+02   -1.28512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76269e+03    4.25299e+04    1.39601e+05   -8.62612e+03   -1.07931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06779e+03   -8.78680e+05    1.74974e+05   -7.03707e+05   -5.29986e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.10740e+02   -1.68246e+02    3.49015e-06


DD  step 3834999  vol min/aver 0.584  load imb.: force  7.6%  pme mesh/force 0.641
           Step           Time
        3835000     7670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34007e+03    9.62654e+03    6.22365e+03    5.71059e+02   -1.27802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66618e+03    4.26150e+04    1.39739e+05   -8.69289e+03   -1.08011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10692e+03   -8.79198e+05    1.74916e+05   -7.04282e+05   -5.29755e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12171e+02   -2.14011e+02    2.31470e+01    3.56841e-06


DD  step 3839999  vol min/aver 0.517  load imb.: force  7.1%  pme mesh/force 0.633
           Step           Time
        3840000     7680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21115e+03    9.55738e+03    6.37327e+03    6.38165e+02   -1.36942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66769e+03    4.21743e+04    1.40050e+05   -8.68117e+03   -1.07974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98886e+03   -8.79131e+05    1.76412e+05   -7.02720e+05   -5.29543e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14841e+02   -2.13435e+02    6.95347e+01    3.60164e-06


DD  step 3844999  vol min/aver 0.576  load imb.: force  7.5%  pme mesh/force 0.646
           Step           Time
        3845000     7690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35421e+03    9.39870e+03    6.26620e+03    5.74721e+02   -1.32558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59129e+03    4.22739e+04    1.38360e+05   -8.67533e+03   -1.07759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07644e+03   -8.78699e+05    1.75451e+05   -7.03248e+05   -5.29324e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.13149e+02   -8.88405e+01    3.54126e-06


DD  step 3849999  vol min/aver 0.493  load imb.: force  7.7%  pme mesh/force 0.666
           Step           Time
        3850000     7700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54306e+03    9.28401e+03    6.22529e+03    6.59030e+02   -1.35120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68017e+03    4.24242e+04    1.38179e+05   -8.67905e+03   -1.07688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11231e+03   -8.77801e+05    1.74344e+05   -7.03456e+05   -5.29090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11151e+02   -2.13331e+02   -1.65902e+02    3.74457e-06


DD  step 3854999  vol min/aver 0.532  load imb.: force  9.8%  pme mesh/force 0.601
           Step           Time
        3855000     7710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46026e+03    9.57008e+03    6.25767e+03    6.08745e+02   -1.38924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74533e+03    4.24326e+04    1.38843e+05   -8.67001e+03   -1.07763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03061e+03   -8.77743e+05    1.75426e+05   -7.02317e+05   -5.28850e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.12888e+02    6.45575e+00    3.77076e-06


DD  step 3859999  vol min/aver 0.510  load imb.: force  8.1%  pme mesh/force 0.659
           Step           Time
        3860000     7720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39383e+03    9.28052e+03    6.25373e+03    5.29172e+02   -1.32530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77119e+03    4.21590e+04    1.37641e+05   -8.64022e+03   -1.07841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02487e+03   -8.80326e+05    1.75535e+05   -7.04790e+05   -5.28678e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.11429e+02   -3.13639e+02    3.51464e-06


DD  step 3864999  vol min/aver 0.594  load imb.: force  7.0%  pme mesh/force 0.632
           Step           Time
        3865000     7730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52329e+03    9.58558e+03    6.26351e+03    5.78634e+02   -1.37087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70049e+03    4.20456e+04    1.39608e+05   -8.66843e+03   -1.07912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09009e+03   -8.78764e+05    1.75828e+05   -7.02936e+05   -5.28430e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.12810e+02   -1.69687e+01    3.46453e-06


DD  step 3869999  vol min/aver 0.563  load imb.: force  9.6%  pme mesh/force 0.691
           Step           Time
        3870000     7740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36671e+03    9.62245e+03    6.15573e+03    5.65002e+02   -1.25639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67450e+03    4.23725e+04    1.39041e+05   -8.67062e+03   -1.07759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14951e+03   -8.77565e+05    1.75796e+05   -7.01769e+05   -5.28198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.12918e+02   -1.67235e+01    3.49378e-06


DD  step 3874999  vol min/aver 0.597  load imb.: force  8.4%  pme mesh/force 0.650
           Step           Time
        3875000     7750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30764e+03    9.61335e+03    6.14209e+03    5.49868e+02   -1.24287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64473e+03    4.21864e+04    1.41140e+05   -8.65691e+03   -1.08065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00515e+03   -8.78960e+05    1.74532e+05   -7.04428e+05   -5.27971e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11486e+02   -2.12246e+02    2.93987e+01    3.61620e-06


DD  step 3879999  vol min/aver 0.534  load imb.: force  7.6%  pme mesh/force 0.641
           Step           Time
        3880000     7760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29720e+03    9.42846e+03    6.17800e+03    5.66398e+02   -1.32455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70241e+03    4.21409e+04    1.41600e+05   -8.66682e+03   -1.08022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11990e+03   -8.78174e+05    1.75585e+05   -7.02590e+05   -5.27776e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.12731e+02    1.62309e+02    3.53780e-06


DD  step 3884999  vol min/aver 0.564  load imb.: force  8.4%  pme mesh/force 0.638
           Step           Time
        3885000     7770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40839e+03    9.50252e+03    6.30245e+03    5.51882e+02   -1.36299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76778e+03    4.24463e+04    1.37876e+05   -8.63687e+03   -1.07689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11659e+03   -8.77913e+05    1.74763e+05   -7.03150e+05   -5.27512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.11266e+02   -1.40415e+02    3.50850e-06


DD  step 3889999  vol min/aver 0.611  load imb.: force  8.6%  pme mesh/force 0.639
           Step           Time
        3890000     7780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49203e+03    9.67199e+03    6.21439e+03    5.64515e+02   -1.38500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66103e+03    4.22069e+04    1.38795e+05   -8.66798e+03   -1.07727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03602e+03   -8.77685e+05    1.74556e+05   -7.03129e+05   -5.27293e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.12788e+02   -3.20811e+01    3.49739e-06


DD  step 3894999  vol min/aver 0.617  load imb.: force  6.4%  pme mesh/force 0.660
           Step           Time
        3895000     7790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51878e+03    9.50122e+03    6.13757e+03    5.87540e+02   -1.34337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78774e+03    4.24756e+04    1.39803e+05   -8.66269e+03   -1.07802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13170e+03   -8.77078e+05    1.75932e+05   -7.01146e+05   -5.27110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13985e+02   -2.12529e+02    7.78779e+01    3.51247e-06


DD  step 3899999  vol min/aver 0.572  load imb.: force  7.1%  pme mesh/force 0.642
           Step           Time
        3900000     7800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33926e+03    9.55153e+03    6.21116e+03    5.23776e+02   -1.36096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67873e+03    4.22200e+04    1.39520e+05   -8.64177e+03   -1.07856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01446e+03   -8.78504e+05    1.74810e+05   -7.03694e+05   -5.26881e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11982e+02   -2.11505e+02   -6.25196e+01    3.59175e-06


DD  step 3904999  vol min/aver 0.520  load imb.: force  8.8%  pme mesh/force 0.646
           Step           Time
        3905000     7810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35578e+03    9.63724e+03    6.23241e+03    5.71425e+02   -1.29327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71495e+03    4.21467e+04    1.40222e+05   -8.63733e+03   -1.07908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.27863e+03   -8.77850e+05    1.76649e+05   -7.01201e+05   -5.26655e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15265e+02   -2.11288e+02   -6.41981e+01    3.31744e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 3909999  vol min/aver 0.605! load imb.: force  7.2%  pme mesh/force 0.637
           Step           Time
        3910000     7820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56297e+03    9.71896e+03    6.18878e+03    5.50960e+02   -1.37860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60450e+03    4.20309e+04    1.38995e+05   -8.68058e+03   -1.07748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98701e+03   -8.77895e+05    1.74405e+05   -7.03490e+05   -5.26427e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11259e+02   -2.13406e+02   -6.97185e+01    3.24012e-06


DD  step 3914999  vol min/aver 0.631  load imb.: force  7.7%  pme mesh/force 0.649
           Step           Time
        3915000     7830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28465e+03    9.40286e+03    6.29643e+03    5.12082e+02   -1.37847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74322e+03    4.26260e+04    1.39973e+05   -8.65348e+03   -1.07992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06850e+03   -8.79049e+05    1.75066e+05   -7.03984e+05   -5.26208e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.12078e+02   -3.68000e+01    3.43598e-06


DD  step 3919999  vol min/aver 0.602  load imb.: force  8.9%  pme mesh/force 0.641
           Step           Time
        3920000     7840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40314e+03    9.69883e+03    6.17735e+03    5.41247e+02   -1.28674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62566e+03    4.21590e+04    1.40484e+05   -8.62596e+03   -1.07941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14605e+03   -8.78085e+05    1.75316e+05   -7.02769e+05   -5.26004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.10733e+02   -4.49669e+01    3.54924e-06


DD  step 3924999  vol min/aver 0.596  load imb.: force  8.5%  pme mesh/force 0.644
           Step           Time
        3925000     7850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43977e+03    9.65624e+03    6.13774e+03    5.26657e+02   -1.34764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69113e+03    4.22281e+04    1.38993e+05   -8.67339e+03   -1.07869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98132e+03   -8.79056e+05    1.74373e+05   -7.04683e+05   -5.25761e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11203e+02   -2.13053e+02   -7.76564e+01    3.32335e-06


DD  step 3929999  vol min/aver 0.542  load imb.: force  6.9%  pme mesh/force 0.637
           Step           Time
        3930000     7860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38195e+03    9.37964e+03    6.15882e+03    5.18161e+02   -1.33346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66815e+03    4.24552e+04    1.39457e+05   -8.67001e+03   -1.07974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01760e+03   -8.79706e+05    1.75092e+05   -7.04614e+05   -5.25564e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.12888e+02   -4.84494e+01    3.45398e-06


DD  step 3934999  vol min/aver 0.576  load imb.: force  8.6%  pme mesh/force 0.636
           Step           Time
        3935000     7870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47887e+03    9.54904e+03    6.27631e+03    5.73592e+02   -1.36058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77463e+03    4.21723e+04    1.39550e+05   -8.68179e+03   -1.07772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06777e+03   -8.77325e+05    1.76192e+05   -7.01133e+05   -5.25307e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14449e+02   -2.13466e+02    1.23478e+02    3.65263e-06


DD  step 3939999  vol min/aver 0.599  load imb.: force  7.8%  pme mesh/force 0.657
           Step           Time
        3940000     7880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32371e+03    9.40512e+03    6.21541e+03    6.41100e+02   -1.46482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71111e+03    4.23265e+04    1.38903e+05   -8.66543e+03   -1.07714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99764e+03   -8.77742e+05    1.75098e+05   -7.02643e+05   -5.25118e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.12663e+02   -8.21396e+01    3.40929e-06


DD  step 3944999  vol min/aver 0.615  load imb.: force  8.2%  pme mesh/force 0.647
           Step           Time
        3945000     7890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33458e+03    9.57398e+03    6.18857e+03    5.99561e+02   -1.34443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62455e+03    4.23848e+04    1.38129e+05   -8.63003e+03   -1.07723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08228e+03   -8.78283e+05    1.76362e+05   -7.01921e+05   -5.24851e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14753e+02   -2.10931e+02   -1.63392e+02    3.43078e-06


DD  step 3949999  vol min/aver 0.586  load imb.: force  6.1%  pme mesh/force 0.646
           Step           Time
        3950000     7900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29166e+03    9.70597e+03    6.28777e+03    6.06112e+02   -1.37882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76236e+03    4.27247e+04    1.39371e+05   -8.67307e+03   -1.07810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94004e+03   -8.77464e+05    1.75466e+05   -7.01998e+05   -5.24641e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.13038e+02    1.01671e+02    3.53223e-06


DD  step 3954999  vol min/aver 0.620  load imb.: force  7.2%  pme mesh/force 0.639
           Step           Time
        3955000     7910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36286e+03    9.50586e+03    6.13950e+03    4.94564e+02   -1.30880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69052e+03    4.24357e+04    1.38867e+05   -8.63761e+03   -1.07868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87300e+03   -8.79257e+05    1.75697e+05   -7.03560e+05   -5.24431e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11301e+02   -9.05861e+01    3.60622e-06


DD  step 3959999  vol min/aver 0.628  load imb.: force  6.0%  pme mesh/force 0.640
           Step           Time
        3960000     7920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43318e+03    9.27331e+03    6.25279e+03    5.23952e+02   -1.33599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74344e+03    4.23364e+04    1.41791e+05   -8.69471e+03   -1.08336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04250e+03   -8.80996e+05    1.73998e+05   -7.06997e+05   -5.24191e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.14101e+02    1.46121e+02    3.67721e-06


DD  step 3964999  vol min/aver 0.640  load imb.: force  8.0%  pme mesh/force 0.647
           Step           Time
        3965000     7930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44720e+03    9.65089e+03    6.18806e+03    5.72907e+02   -1.35445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76634e+03    4.26077e+04    1.38915e+05   -8.63451e+03   -1.07554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10866e+03   -8.75267e+05    1.76814e+05   -6.98453e+05   -5.23980e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15560e+02   -2.11150e+02    3.03981e+01    3.76555e-06


DD  step 3969999  vol min/aver 0.612  load imb.: force  7.9%  pme mesh/force 0.652
           Step           Time
        3970000     7940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38190e+03    9.39506e+03    6.23880e+03    5.99759e+02   -1.37872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66949e+03    4.22903e+04    1.39822e+05   -8.63552e+03   -1.08026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95514e+03   -8.79922e+05    1.74580e+05   -7.05342e+05   -5.23748e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11572e+02   -2.11199e+02   -1.61977e+02    3.56001e-06


DD  step 3974999  vol min/aver 0.506  load imb.: force  7.3%  pme mesh/force 0.650
           Step           Time
        3975000     7950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61624e+03    9.13339e+03    6.10758e+03    5.69901e+02   -1.36921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67906e+03    4.19914e+04    1.39971e+05   -8.64118e+03   -1.07891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06231e+03   -8.78792e+05    1.74456e+05   -7.04335e+05   -5.23530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.11476e+02   -4.86325e+01    3.85920e-06


DD  step 3979999  vol min/aver 0.567  load imb.: force  8.6%  pme mesh/force 0.640
           Step           Time
        3980000     7960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43156e+03    9.55298e+03    6.35288e+03    5.27466e+02   -1.39010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62121e+03    4.20963e+04    1.39262e+05   -8.63348e+03   -1.07649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15086e+03   -8.76519e+05    1.74519e+05   -7.01999e+05   -5.23293e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11463e+02   -2.11100e+02   -8.18673e+01    3.42082e-06


DD  step 3984999  vol min/aver 0.507  load imb.: force  7.1%  pme mesh/force 0.641
           Step           Time
        3985000     7970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47334e+03    9.49314e+03    6.28755e+03    5.66130e+02   -1.26082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68921e+03    4.19929e+04    1.39734e+05   -8.65933e+03   -1.07852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07326e+03   -8.78128e+05    1.75167e+05   -7.02961e+05   -5.23062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.12364e+02   -6.36400e+01    3.71800e-06


DD  step 3989999  vol min/aver 0.595  load imb.: force  7.5%  pme mesh/force 0.636
           Step           Time
        3990000     7980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47572e+03    9.60267e+03    6.19783e+03    5.68335e+02   -1.29657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74789e+03    4.20985e+04    1.40506e+05   -8.63874e+03   -1.07908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00812e+03   -8.77815e+05    1.76300e+05   -7.01515e+05   -5.22802e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14641e+02   -2.11357e+02    3.57129e+01    3.75047e-06


DD  step 3994999  vol min/aver 0.565  load imb.: force  7.8%  pme mesh/force 0.645
           Step           Time
        3995000     7990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47294e+03    9.81333e+03    6.29798e+03    5.88023e+02   -1.31926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73819e+03    4.21720e+04    1.40378e+05   -8.66981e+03   -1.07962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00157e+03   -8.78147e+05    1.76680e+05   -7.01468e+05   -5.22597e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15319e+02   -2.12878e+02    9.64084e+01    3.76585e-06


DD  step 3999999  vol min/aver 0.635  load imb.: force  9.3%  pme mesh/force 0.685
           Step           Time
        4000000     8000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56506e+03    9.28980e+03    6.39238e+03    6.29124e+02   -1.37101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66060e+03    4.22227e+04    1.40392e+05   -8.65198e+03   -1.07998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12194e+03   -8.78734e+05    1.74539e+05   -7.04195e+05   -5.22340e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11498e+02   -2.12004e+02   -7.72842e-01    3.50155e-06


DD  step 4004999  vol min/aver 0.565  load imb.: force  8.9%  pme mesh/force 0.655
           Step           Time
        4005000     8010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22409e+03    9.50819e+03    6.27222e+03    5.61632e+02   -1.37580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80547e+03    4.23944e+04    1.39538e+05   -8.64180e+03   -1.07730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17200e+03   -8.76838e+05    1.73966e+05   -7.02871e+05   -5.22105e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.11506e+02    1.02963e+02    3.62810e-06


DD  step 4009999  vol min/aver 0.626  load imb.: force  9.8%  pme mesh/force 0.712
           Step           Time
        4010000     8020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36555e+03    9.60542e+03    6.26209e+03    5.69060e+02   -1.28565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70256e+03    4.27132e+04    1.39898e+05   -8.67595e+03   -1.07764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12850e+03   -8.76354e+05    1.75587e+05   -7.00766e+05   -5.21872e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.13179e+02    1.81190e+02    3.64602e-06


DD  step 4014999  vol min/aver 0.658  load imb.: force  7.2%  pme mesh/force 0.640
           Step           Time
        4015000     8030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44084e+03    9.51538e+03    6.17253e+03    5.45998e+02   -1.24536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71551e+03    4.23660e+04    1.39478e+05   -8.66651e+03   -1.07780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13341e+03   -8.77348e+05    1.75832e+05   -7.01515e+05   -5.21657e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.12716e+02    3.87464e+01    3.62252e-06


DD  step 4019999  vol min/aver 0.579  load imb.: force  8.5%  pme mesh/force 0.656
           Step           Time
        4020000     8040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33671e+03    9.52162e+03    6.26480e+03    6.43721e+02   -1.33482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65407e+03    4.23489e+04    1.38510e+05   -8.66798e+03   -1.07770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06195e+03   -8.78357e+05    1.75176e+05   -7.03181e+05   -5.21427e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.12788e+02   -8.09119e+01    3.50348e-06


DD  step 4024999  vol min/aver 0.600  load imb.: force  6.7%  pme mesh/force 0.622
           Step           Time
        4025000     8050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45910e+03    9.55396e+03    6.29691e+03    5.63994e+02   -1.32634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65847e+03    4.24737e+04    1.39071e+05   -8.61887e+03   -1.07745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04870e+03   -8.77271e+05    1.74622e+05   -7.02649e+05   -5.21155e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11646e+02   -2.10387e+02   -1.48725e+02    3.43756e-06


DD  step 4029999  vol min/aver 0.522  load imb.: force  6.7%  pme mesh/force 0.641
           Step           Time
        4030000     8060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35691e+03    9.79094e+03    6.13590e+03    5.97069e+02   -1.28195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68522e+03    4.25167e+04    1.39383e+05   -8.67754e+03   -1.07848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01564e+03   -8.77956e+05    1.75494e+05   -7.02462e+05   -5.20935e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.13257e+02   -1.51888e+00    3.57203e-06


DD  step 4034999  vol min/aver 0.536  load imb.: force  8.0%  pme mesh/force 0.655
           Step           Time
        4035000     8070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38859e+03    9.55638e+03    6.31823e+03    5.35341e+02   -1.37522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67688e+03    4.22378e+04    1.40856e+05   -8.65207e+03   -1.07916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99125e+03   -8.77631e+05    1.75375e+05   -7.02256e+05   -5.20736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.12009e+02    2.59027e+01    3.61726e-06


DD  step 4039999  vol min/aver 0.600  load imb.: force  6.8%  pme mesh/force 0.625
           Step           Time
        4040000     8080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33317e+03    9.67061e+03    6.26006e+03    5.60160e+02   -1.33533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75349e+03    4.23956e+04    1.41481e+05   -8.66374e+03   -1.08143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95987e+03   -8.79020e+05    1.75566e+05   -7.03453e+05   -5.20504e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.12580e+02    1.36395e+02    3.74368e-06


DD  step 4044999  vol min/aver 0.598  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
        4045000     8090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41746e+03    9.60521e+03    6.09492e+03    4.76776e+02   -1.33109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66951e+03    4.21513e+04    1.40683e+05   -8.63967e+03   -1.08140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23092e+03   -8.80037e+05    1.75638e+05   -7.04399e+05   -5.20274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.11402e+02   -5.79593e+01    3.51959e-06


DD  step 4049999  vol min/aver 0.549  load imb.: force  6.1%  pme mesh/force 0.630
           Step           Time
        4050000     8100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22410e+03    9.43815e+03    6.30402e+03    5.13991e+02   -1.29647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77257e+03    4.24632e+04    1.39855e+05   -8.64807e+03   -1.07942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10997e+03   -8.78685e+05    1.75599e+05   -7.03085e+05   -5.20067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11813e+02    3.90714e+00    3.89138e-06


DD  step 4054999  vol min/aver 0.580  load imb.: force  6.9%  pme mesh/force 0.627
           Step           Time
        4055000     8110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32498e+03    9.60369e+03    6.31410e+03    4.97472e+02   -1.39095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70559e+03    4.23668e+04    1.38632e+05   -8.64993e+03   -1.07711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04890e+03   -8.77662e+05    1.76086e+05   -7.01577e+05   -5.19828e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14259e+02   -2.11904e+02   -8.65547e+01    3.65891e-06


DD  step 4059999  vol min/aver 0.573  load imb.: force  7.5%  pme mesh/force 0.627
           Step           Time
        4060000     8120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42330e+03    9.51137e+03    6.24324e+03    5.39005e+02   -1.37752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65074e+03    4.27235e+04    1.39633e+05   -8.65775e+03   -1.07863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98133e+03   -8.77956e+05    1.76327e+05   -7.01630e+05   -5.19618e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14689e+02   -2.12287e+02   -1.21782e+01    3.84079e-06


DD  step 4064999  vol min/aver 0.483  load imb.: force  7.9%  pme mesh/force 0.636
           Step           Time
        4065000     8130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46621e+03    9.45682e+03    6.29179e+03    5.64559e+02   -1.42550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69246e+03    4.22523e+04    1.38098e+05   -8.64688e+03   -1.07557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17586e+03   -8.76646e+05    1.75179e+05   -7.01467e+05   -5.19371e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11754e+02   -6.45269e+01    3.65329e-06


DD  step 4069999  vol min/aver 0.592  load imb.: force  7.6%  pme mesh/force 0.635
           Step           Time
        4070000     8140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35743e+03    9.47876e+03    6.19530e+03    5.65357e+02   -1.32985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74309e+03    4.21761e+04    1.38825e+05   -8.66709e+03   -1.07732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96190e+03   -8.78016e+05    1.75388e+05   -7.02627e+05   -5.19112e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.12745e+02   -1.88616e+01    3.56800e-06


DD  step 4074999  vol min/aver 0.485  load imb.: force  6.1%  pme mesh/force 0.642
           Step           Time
        4075000     8150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60530e+03    9.69260e+03    6.15387e+03    5.44894e+02   -1.38970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65753e+03    4.22869e+04    1.40345e+05   -8.66082e+03   -1.07993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05286e+03   -8.78644e+05    1.75731e+05   -7.02913e+05   -5.18891e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.12437e+02    2.61031e+01    3.53847e-06


DD  step 4079999  vol min/aver 0.592  load imb.: force  9.3%  pme mesh/force 0.656
           Step           Time
        4080000     8160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43750e+03    9.69231e+03    6.22954e+03    5.20215e+02   -1.28855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68887e+03    4.20607e+04    1.40254e+05   -8.67909e+03   -1.08019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10933e+03   -8.79162e+05    1.76101e+05   -7.03061e+05   -5.18666e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14286e+02   -2.13333e+02    1.85277e+01    3.55874e-06


DD  step 4084999  vol min/aver 0.548  load imb.: force 10.4%  pme mesh/force 0.636
           Step           Time
        4085000     8170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46746e+03    9.64588e+03    6.19590e+03    5.30658e+02   -1.33661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66632e+03    4.24127e+04    1.40938e+05   -8.64155e+03   -1.08057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06808e+03   -8.78624e+05    1.75605e+05   -7.03019e+05   -5.18412e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11494e+02    5.03732e+01    3.61842e-06


DD  step 4089999  vol min/aver 0.541  load imb.: force  7.8%  pme mesh/force 0.643
           Step           Time
        4090000     8180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33909e+03    9.30308e+03    6.22266e+03    5.93760e+02   -1.35493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65201e+03    4.20606e+04    1.38782e+05   -8.63913e+03   -1.07695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17648e+03   -8.77818e+05    1.76044e+05   -7.01773e+05   -5.18275e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14186e+02   -2.11376e+02   -8.18397e+01    3.67032e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4094999  vol min/aver 0.530! load imb.: force  7.9%  pme mesh/force 0.645
           Step           Time
        4095000     8190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.15723e+03    9.58840e+03    6.26587e+03    5.70713e+02   -1.34091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77798e+03    4.27590e+04    1.40722e+05   -8.66275e+03   -1.07975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.16284e+03   -8.77753e+05    1.74942e+05   -7.02811e+05   -5.17984e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.12531e+02    7.59214e+01    3.65143e-06


DD  step 4099999  vol min/aver 0.536  load imb.: force  6.8%  pme mesh/force 0.644
           Step           Time
        4100000     8200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48228e+03    9.38595e+03    6.22670e+03    5.77237e+02   -1.29552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69066e+03    4.25224e+04    1.39477e+05   -8.68147e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10346e+03   -8.78697e+05    1.74747e+05   -7.03950e+05   -5.17732e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11871e+02   -2.13450e+02   -9.57868e+01    3.37328e-06


DD  step 4104999  vol min/aver 0.608  load imb.: force  7.7%  pme mesh/force 0.628
           Step           Time
        4105000     8210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30611e+03    9.63736e+03    6.24979e+03    5.73526e+02   -1.36152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74958e+03    4.24982e+04    1.40515e+05   -8.66452e+03   -1.08158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99610e+03   -8.80084e+05    1.76625e+05   -7.03459e+05   -5.17513e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15222e+02   -2.12619e+02    9.27390e+01    3.56831e-06


DD  step 4109999  vol min/aver 0.557  load imb.: force  6.7%  pme mesh/force 0.634
           Step           Time
        4110000     8220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38018e+03    9.49863e+03    6.11212e+03    5.89869e+02   -1.32818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63354e+03    4.22947e+04    1.39551e+05   -8.63304e+03   -1.07783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04534e+03   -8.77682e+05    1.75660e+05   -7.02022e+05   -5.17320e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.11078e+02   -9.40995e+01    3.48925e-06


DD  step 4114999  vol min/aver 0.572  load imb.: force  6.6%  pme mesh/force 0.636
           Step           Time
        4115000     8230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48934e+03    9.46735e+03    6.29376e+03    5.22157e+02   -1.32011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68713e+03    4.24521e+04    1.40769e+05   -8.68005e+03   -1.08009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10586e+03   -8.78302e+05    1.76341e+05   -7.01961e+05   -5.17093e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14715e+02   -2.13380e+02    1.55752e+02    3.84129e-06


DD  step 4119999  vol min/aver 0.557  load imb.: force  6.2%  pme mesh/force 0.643
           Step           Time
        4120000     8240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45489e+03    9.50580e+03    6.24567e+03    5.71237e+02   -1.32579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71076e+03    4.21515e+04    1.41173e+05   -8.67123e+03   -1.08158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00407e+03   -8.79759e+05    1.74966e+05   -7.04793e+05   -5.16871e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.12948e+02    1.43602e+02    3.60032e-06


DD  step 4124999  vol min/aver 0.616  load imb.: force  7.4%  pme mesh/force 0.636
           Step           Time
        4125000     8250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47094e+03    9.74236e+03    6.20868e+03    5.66604e+02   -1.31076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75235e+03    4.22690e+04    1.38817e+05   -8.67353e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98190e+03   -8.77334e+05    1.75120e+05   -7.02214e+05   -5.16650e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.13060e+02    1.40367e+01    3.51388e-06


DD  step 4129999  vol min/aver 0.590  load imb.: force  5.5%  pme mesh/force 0.640
           Step           Time
        4130000     8260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38250e+03    9.44273e+03    6.08551e+03    5.85854e+02   -1.34499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60752e+03    4.25028e+04    1.40802e+05   -8.67640e+03   -1.07998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05768e+03   -8.78538e+05    1.74571e+05   -7.03966e+05   -5.16459e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11557e+02   -2.13201e+02    6.58626e+01    3.52411e-06


DD  step 4134999  vol min/aver 0.613  load imb.: force  7.5%  pme mesh/force 0.654
           Step           Time
        4135000     8270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53536e+03    9.60665e+03    6.15881e+03    6.06827e+02   -1.36506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64298e+03    4.24239e+04    1.40260e+05   -8.63004e+03   -1.07913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20274e+03   -8.77688e+05    1.75945e+05   -7.01744e+05   -5.16249e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.10932e+02   -5.85702e+01    3.66021e-06


DD  step 4139999  vol min/aver 0.613  load imb.: force  5.7%  pme mesh/force 0.636
           Step           Time
        4140000     8280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48930e+03    9.84463e+03    6.22092e+03    5.70022e+02   -1.38581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68599e+03    4.23128e+04    1.40264e+05   -8.66368e+03   -1.07894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10887e+03   -8.77490e+05    1.75704e+05   -7.01785e+05   -5.15997e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.12577e+02    1.78732e+01    3.41175e-06


DD  step 4144999  vol min/aver 0.600  load imb.: force  8.4%  pme mesh/force 0.637
           Step           Time
        4145000     8290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41839e+03    9.36743e+03    6.19111e+03    5.32867e+02   -1.30517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68912e+03    4.25743e+04    1.40534e+05   -8.64760e+03   -1.07999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96574e+03   -8.78670e+05    1.75888e+05   -7.02782e+05   -5.15794e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.11790e+02    7.10394e+01    3.72036e-06


DD  step 4149999  vol min/aver 0.571  load imb.: force  8.4%  pme mesh/force 0.649
           Step           Time
        4150000     8300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43182e+03    9.23639e+03    6.30252e+03    5.45922e+02   -1.36978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76781e+03    4.26864e+04    1.39214e+05   -8.65346e+03   -1.07898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12031e+03   -8.78702e+05    1.76741e+05   -7.01960e+05   -5.15560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15429e+02   -2.12077e+02   -9.57614e+00    3.77180e-06


DD  step 4154999  vol min/aver 0.532  load imb.: force  7.1%  pme mesh/force 0.642
           Step           Time
        4155000     8310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42312e+03    9.45333e+03    6.38381e+03    6.45097e+02   -1.40895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76364e+03    4.22854e+04    1.39334e+05   -8.67975e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15278e+03   -8.78508e+05    1.76390e+05   -7.02119e+05   -5.15364e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14802e+02   -2.13366e+02    8.23481e+01    3.62786e-06


DD  step 4159999  vol min/aver 0.596  load imb.: force  8.6%  pme mesh/force 0.648
           Step           Time
        4160000     8320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33958e+03    9.66202e+03    6.22760e+03    5.74844e+02   -1.43852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76992e+03    4.23758e+04    1.40677e+05   -8.68889e+03   -1.08056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.88964e+03   -8.79170e+05    1.76548e+05   -7.02622e+05   -5.15129e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15084e+02   -2.13815e+02    1.91941e+02    3.81562e-06


DD  step 4164999  vol min/aver 0.620  load imb.: force  7.5%  pme mesh/force 0.642
           Step           Time
        4165000     8330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39509e+03    9.44910e+03    6.31230e+03    6.35364e+02   -1.39421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69137e+03    4.24970e+04    1.39977e+05   -8.63344e+03   -1.07892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03966e+03   -8.77952e+05    1.75003e+05   -7.02949e+05   -5.14881e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12328e+02   -2.11098e+02   -1.20792e+02    3.47414e-06


DD  step 4169999  vol min/aver 0.592  load imb.: force  6.2%  pme mesh/force 0.643
           Step           Time
        4170000     8340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42284e+03    9.45472e+03    6.16958e+03    5.87597e+02   -1.40484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68792e+03    4.28202e+04    1.39891e+05   -8.66232e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05579e+03   -8.77588e+05    1.75878e+05   -7.01711e+05   -5.14695e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13888e+02   -2.12511e+02    6.42288e+01    3.64650e-06


DD  step 4174999  vol min/aver 0.629  load imb.: force  7.4%  pme mesh/force 0.652
           Step           Time
        4175000     8350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.68714e+03    9.55909e+03    6.20776e+03    6.25643e+02   -1.36254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68995e+03    4.22972e+04    1.37624e+05   -8.66309e+03   -1.07694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00826e+03   -8.78261e+05    1.76059e+05   -7.02202e+05   -5.14461e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14212e+02   -2.12549e+02   -1.23069e+02    3.62967e-06


DD  step 4179999  vol min/aver 0.558  load imb.: force  6.0%  pme mesh/force 0.639
           Step           Time
        4180000     8360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47929e+03    9.45376e+03    6.16778e+03    5.64338e+02   -1.36356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76550e+03    4.22617e+04    1.39676e+05   -8.63812e+03   -1.08051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13143e+03   -8.80013e+05    1.76193e+05   -7.03820e+05   -5.14219e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14450e+02   -2.11327e+02    1.94232e+01    3.52679e-06


DD  step 4184999  vol min/aver 0.561  load imb.: force  6.2%  pme mesh/force 0.653
           Step           Time
        4185000     8370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39327e+03    9.46355e+03    6.24590e+03    6.60391e+02   -1.43599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73162e+03    4.27378e+04    1.41272e+05   -8.62775e+03   -1.08086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93069e+03   -8.78491e+05    1.73951e+05   -7.04541e+05   -5.13963e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.10820e+02   -3.43932e+01    3.53108e-06


DD  step 4189999  vol min/aver 0.573  load imb.: force  7.7%  pme mesh/force 0.647
           Step           Time
        4190000     8380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39095e+03    9.52458e+03    6.23902e+03    5.72896e+02   -1.33757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66117e+03    4.20777e+04    1.39228e+05   -8.64667e+03   -1.08100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99323e+03   -8.81296e+05    1.74818e+05   -7.06478e+05   -5.13748e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11997e+02   -2.11745e+02   -1.61675e+02    3.45480e-06


DD  step 4194999  vol min/aver 0.621  load imb.: force  7.5%  pme mesh/force 0.646
           Step           Time
        4195000     8390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26914e+03    9.64605e+03    6.17611e+03    5.31121e+02   -1.34571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.82280e+03    4.23801e+04    1.41200e+05   -8.66083e+03   -1.08071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98816e+03   -8.78707e+05    1.76416e+05   -7.02291e+05   -5.13517e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14849e+02   -2.12438e+02    2.09060e+02    3.77799e-06


DD  step 4199999  vol min/aver 0.620  load imb.: force  8.0%  pme mesh/force 0.635
           Step           Time
        4200000     8400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37638e+03    9.43179e+03    6.24320e+03    6.20443e+02   -1.33848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72568e+03    4.22579e+04    1.40266e+05   -8.68026e+03   -1.08036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05242e+03   -8.79407e+05    1.75541e+05   -7.03866e+05   -5.13307e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.13391e+02    7.88681e+01    3.56794e-06


DD  step 4204999  vol min/aver 0.550  load imb.: force  6.8%  pme mesh/force 0.644
           Step           Time
        4205000     8410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50556e+03    9.51758e+03    6.06246e+03    5.52731e+02   -1.34647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63186e+03    4.20915e+04    1.41638e+05   -8.67734e+03   -1.08278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98812e+03   -8.80812e+05    1.74705e+05   -7.06108e+05   -5.13046e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.13248e+02    8.30337e+01    3.33936e-06


DD  step 4209999  vol min/aver 0.594  load imb.: force  7.2%  pme mesh/force 0.654
           Step           Time
        4210000     8420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38959e+03    9.41921e+03    6.16423e+03    5.80476e+02   -1.36353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70394e+03    4.24172e+04    1.38647e+05   -8.63924e+03   -1.07799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03364e+03   -8.78636e+05    1.76039e+05   -7.02596e+05   -5.12856e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14176e+02   -2.11381e+02   -1.34648e+02    3.64345e-06


DD  step 4214999  vol min/aver 0.646  load imb.: force  6.9%  pme mesh/force 0.636
           Step           Time
        4215000     8430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24783e+03    9.62979e+03    6.28006e+03    5.81115e+02   -1.39681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72249e+03    4.23624e+04    1.40907e+05   -8.63111e+03   -1.07997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.85318e+03   -8.78419e+05    1.74991e+05   -7.03428e+05   -5.12588e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.10984e+02    6.61047e+01    3.54453e-06


DD  step 4219999  vol min/aver 0.616  load imb.: force  6.2%  pme mesh/force 0.640
           Step           Time
        4220000     8440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61907e+03    9.39231e+03    6.38420e+03    5.74468e+02   -1.41446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64635e+03    4.24931e+04    1.38152e+05   -8.62880e+03   -1.07735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07335e+03   -8.78057e+05    1.74624e+05   -7.03433e+05   -5.12368e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11650e+02   -2.10871e+02   -2.50272e+02    3.59809e-06


DD  step 4224999  vol min/aver 0.603  load imb.: force  7.7%  pme mesh/force 0.634
           Step           Time
        4225000     8450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29768e+03    9.53330e+03    6.19804e+03    5.57566e+02   -1.43302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75539e+03    4.24924e+04    1.40251e+05   -8.65630e+03   -1.07793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06023e+03   -8.76873e+05    1.75428e+05   -7.01445e+05   -5.12186e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.12216e+02    1.41391e+02    3.59737e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4229999  vol min/aver 0.603! load imb.: force  7.3%  pme mesh/force 0.645
           Step           Time
        4230000     8460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49572e+03    9.62363e+03    6.38231e+03    5.65831e+02   -1.36314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65174e+03    4.18726e+04    1.40561e+05   -8.66216e+03   -1.07897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04277e+03   -8.77795e+05    1.76197e+05   -7.01598e+05   -5.11958e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14459e+02   -2.12503e+02    3.17077e+01    3.41785e-06


DD  step 4234999  vol min/aver 0.599  load imb.: force  8.0%  pme mesh/force 0.641
           Step           Time
        4235000     8470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25104e+03    9.26133e+03    6.34196e+03    6.04747e+02   -1.38184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71700e+03    4.22137e+04    1.39327e+05   -8.67522e+03   -1.07972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13229e+03   -8.79928e+05    1.74364e+05   -7.05564e+05   -5.11752e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11186e+02   -2.13143e+02   -5.88127e+01    3.39562e-06


DD  step 4239999  vol min/aver 0.567  load imb.: force  6.5%  pme mesh/force 0.637
           Step           Time
        4240000     8480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37998e+03    9.47285e+03    6.33418e+03    5.22959e+02   -1.32624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79311e+03    4.21436e+04    1.40505e+05   -8.65035e+03   -1.07786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08956e+03   -8.76596e+05    1.76757e+05   -6.99839e+05   -5.11548e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15457e+02   -2.11924e+02    1.33916e+02    3.65959e-06


DD  step 4244999  vol min/aver 0.586  load imb.: force  7.9%  pme mesh/force 0.664
           Step           Time
        4245000     8490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48456e+03    9.64622e+03    6.41097e+03    5.74314e+02   -1.29250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75461e+03    4.26300e+04    1.39799e+05   -8.63531e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17080e+03   -8.76367e+05    1.75927e+05   -7.00439e+05   -5.11274e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.11189e+02    8.57179e+01    3.63268e-06


DD  step 4249999  vol min/aver 0.598  load imb.: force  6.6%  pme mesh/force 0.646
           Step           Time
        4250000     8500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60136e+03    9.66286e+03    6.33942e+03    5.70150e+02   -1.36579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69924e+03    4.21892e+04    1.39815e+05   -8.66501e+03   -1.07785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09648e+03   -8.76904e+05    1.76478e+05   -7.00426e+05   -5.11060e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14960e+02   -2.12642e+02    2.51586e+01    3.55128e-06


DD  step 4254999  vol min/aver 0.639  load imb.: force  7.4%  pme mesh/force 0.632
           Step           Time
        4255000     8510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41138e+03    9.42487e+03    6.13973e+03    5.51729e+02   -1.35927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.84183e+03    4.26257e+04    1.41505e+05   -8.63383e+03   -1.07900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09237e+03   -8.76398e+05    1.75939e+05   -7.00458e+05   -5.10834e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13998e+02   -2.11117e+02    1.43972e+02    3.66012e-06


DD  step 4259999  vol min/aver 0.539  load imb.: force  7.5%  pme mesh/force 0.642
           Step           Time
        4260000     8520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49452e+03    9.56564e+03    6.31330e+03    5.60441e+02   -1.37831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62929e+03    4.23737e+04    1.37104e+05   -8.65632e+03   -1.07544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99186e+03   -8.77445e+05    1.75223e+05   -7.02222e+05   -5.10642e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.12216e+02   -1.00273e+02    3.59825e-06


DD  step 4264999  vol min/aver 0.599  load imb.: force  5.6%  pme mesh/force 0.639
           Step           Time
        4265000     8530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30501e+03    9.83491e+03    6.37867e+03    5.41964e+02   -1.33771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71712e+03    4.19538e+04    1.40256e+05   -8.62728e+03   -1.07721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09880e+03   -8.76088e+05    1.75714e+05   -7.00374e+05   -5.10407e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.10797e+02    6.43392e+01    3.62659e-06


DD  step 4269999  vol min/aver 0.610  load imb.: force  6.3%  pme mesh/force 0.647
           Step           Time
        4270000     8540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49870e+03    9.62653e+03    6.31453e+03    5.74453e+02   -1.36097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65136e+03    4.22046e+04    1.39388e+05   -8.65054e+03   -1.07723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09684e+03   -8.76888e+05    1.74752e+05   -7.02136e+05   -5.10173e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11880e+02   -2.11934e+02   -3.80373e+01    3.54249e-06


DD  step 4274999  vol min/aver 0.596  load imb.: force  7.4%  pme mesh/force 0.637
           Step           Time
        4275000     8550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40160e+03    9.69885e+03    6.30985e+03    5.46750e+02   -1.36509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65426e+03    4.21034e+04    1.39513e+05   -8.63863e+03   -1.07745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06847e+03   -8.77157e+05    1.76380e+05   -7.00777e+05   -5.09934e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14785e+02   -2.11351e+02   -7.01294e+01    4.00464e-06


DD  step 4279999  vol min/aver 0.637  load imb.: force  6.4%  pme mesh/force 0.645
           Step           Time
        4280000     8560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.63650e+03    9.92730e+03    6.25335e+03    6.39310e+02   -1.40154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67090e+03    4.20038e+04    1.38953e+05   -8.66094e+03   -1.07649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25111e+03   -8.76217e+05    1.75573e+05   -7.00643e+05   -5.09687e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.12443e+02   -3.97263e+01    3.72782e-06


DD  step 4284999  vol min/aver 0.590  load imb.: force  7.1%  pme mesh/force 0.639
           Step           Time
        4285000     8570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.17793e+03    9.71888e+03    6.09654e+03    5.60522e+02   -1.36959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64629e+03    4.26846e+04    1.40487e+05   -8.64967e+03   -1.08037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00470e+03   -8.79014e+05    1.75270e+05   -7.03744e+05   -5.09490e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11891e+02    3.50364e+01    3.85852e-06


DD  step 4289999  vol min/aver 0.559  load imb.: force  7.2%  pme mesh/force 0.636
           Step           Time
        4290000     8580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42258e+03    9.36032e+03    6.15251e+03    5.68912e+02   -1.31496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70294e+03    4.26035e+04    1.38354e+05   -8.65554e+03   -1.07754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08533e+03   -8.78264e+05    1.76067e+05   -7.02196e+05   -5.09262e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14227e+02   -2.12178e+02   -7.19556e+01    3.80330e-06


DD  step 4294999  vol min/aver 0.572  load imb.: force  5.9%  pme mesh/force 0.632
           Step           Time
        4295000     8590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41192e+03    9.54521e+03    6.26008e+03    6.06859e+02   -1.43210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74233e+03    4.20891e+04    1.40251e+05   -8.67250e+03   -1.07933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00934e+03   -8.78520e+05    1.75410e+05   -7.03110e+05   -5.09030e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.13010e+02    6.69757e+01    3.90420e-06


DD  step 4299999  vol min/aver 0.574  load imb.: force  7.6%  pme mesh/force 0.649
           Step           Time
        4300000     8600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54317e+03    9.77182e+03    6.17897e+03    5.43268e+02   -1.35935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61515e+03    4.24316e+04    1.39527e+05   -8.64106e+03   -1.07879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07466e+03   -8.78107e+05    1.75792e+05   -7.02315e+05   -5.08784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.11470e+02   -1.54101e+02    3.64710e-06


DD  step 4304999  vol min/aver 0.530  load imb.: force  6.3%  pme mesh/force 0.638
           Step           Time
        4305000     8610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47781e+03    9.56128e+03    6.29911e+03    5.67459e+02   -1.33224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65781e+03    4.23971e+04    1.39571e+05   -8.63337e+03   -1.08056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00919e+03   -8.79986e+05    1.76225e+05   -7.03760e+05   -5.08546e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14509e+02   -2.11095e+02   -1.83495e+02    3.44257e-06


DD  step 4309999  vol min/aver 0.640  load imb.: force  7.0%  pme mesh/force 0.650
           Step           Time
        4310000     8620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57591e+03    9.55858e+03    6.20536e+03    5.56021e+02   -1.37175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69217e+03    4.24160e+04    1.40989e+05   -8.66874e+03   -1.08059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06717e+03   -8.78571e+05    1.75064e+05   -7.03507e+05   -5.08333e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.12825e+02    1.18238e+02    3.27120e-06


DD  step 4314999  vol min/aver 0.602  load imb.: force  7.8%  pme mesh/force 0.635
           Step           Time
        4315000     8630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41468e+03    9.53379e+03    6.29306e+03    6.37786e+02   -1.42112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72584e+03    4.22991e+04    1.40290e+05   -8.63376e+03   -1.07939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09511e+03   -8.78155e+05    1.76587e+05   -7.01568e+05   -5.08133e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15154e+02   -2.11113e+02    2.18215e+01    3.82084e-06


DD  step 4319999  vol min/aver 0.590  load imb.: force  8.7%  pme mesh/force 0.646
           Step           Time
        4320000     8640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40502e+03    9.62857e+03    6.14253e+03    5.03567e+02   -1.30524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68531e+03    4.25831e+04    1.38929e+05   -8.64238e+03   -1.07752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00480e+03   -8.77582e+05    1.75314e+05   -7.02268e+05   -5.07873e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11534e+02   -6.40655e+01    3.56227e-06


DD  step 4324999  vol min/aver 0.479  load imb.: force  6.6%  pme mesh/force 0.652
           Step           Time
        4325000     8650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31400e+03    9.79391e+03    6.24379e+03    5.86121e+02   -1.36270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72534e+03    4.25109e+04    1.39974e+05   -8.66315e+03   -1.07943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11930e+03   -8.78187e+05    1.76040e+05   -7.02147e+05   -5.07642e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.12552e+02    1.43893e+02    3.63445e-06


DD  step 4329999  vol min/aver 0.536  load imb.: force  6.1%  pme mesh/force 0.646
           Step           Time
        4330000     8660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25688e+03    9.69896e+03    6.31465e+03    6.23266e+02   -1.34715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71712e+03    4.26609e+04    1.39409e+05   -8.67513e+03   -1.07922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14171e+03   -8.78417e+05    1.75550e+05   -7.02867e+05   -5.07432e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.13139e+02    1.18031e+01    3.43345e-06


DD  step 4334999  vol min/aver 0.421  load imb.: force  6.4%  pme mesh/force 0.653
           Step           Time
        4335000     8670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60933e+03    9.45865e+03    6.09659e+03    6.06180e+02   -1.33655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.57990e+03    4.24816e+04    1.39993e+05   -8.65186e+03   -1.08018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03034e+03   -8.79316e+05    1.75527e+05   -7.03790e+05   -5.07208e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11998e+02   -8.23681e+01    3.56032e-06


DD  step 4339999  vol min/aver 0.537  load imb.: force  6.5%  pme mesh/force 0.637
           Step           Time
        4340000     8680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38473e+03    9.70356e+03    6.17082e+03    5.60586e+02   -1.30959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63383e+03    4.26566e+04    1.40113e+05   -8.68555e+03   -1.07916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03365e+03   -8.77897e+05    1.75551e+05   -7.02346e+05   -5.06989e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.13651e+02    5.88294e+01    3.64686e-06


DD  step 4344999  vol min/aver 0.489  load imb.: force  6.1%  pme mesh/force 0.650
           Step           Time
        4345000     8690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30589e+03    9.83549e+03    6.19251e+03    6.00191e+02   -1.31401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72808e+03    4.24535e+04    1.41234e+05   -8.65979e+03   -1.08145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04536e+03   -8.79031e+05    1.74571e+05   -7.04461e+05   -5.06781e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11555e+02   -2.12387e+02    1.71000e+02    3.56354e-06


DD  step 4349999  vol min/aver 0.490  load imb.: force 10.3%  pme mesh/force 0.705
           Step           Time
        4350000     8700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43458e+03    9.43863e+03    6.26353e+03    5.48035e+02   -1.40681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62504e+03    4.22478e+04    1.39903e+05   -8.66829e+03   -1.08034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06349e+03   -8.79896e+05    1.75682e+05   -7.04214e+05   -5.06560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.12803e+02   -8.66556e+01    3.76999e-06


DD  step 4354999  vol min/aver 0.545  load imb.: force  7.9%  pme mesh/force 0.636
           Step           Time
        4355000     8710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39329e+03    9.41135e+03    6.21952e+03    5.36063e+02   -1.39889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66024e+03    4.23255e+04    1.40454e+05   -8.66040e+03   -1.07925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01628e+03   -8.78291e+05    1.75842e+05   -7.02449e+05   -5.06334e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.12416e+02   -4.61606e+00    3.65028e-06


DD  step 4359999  vol min/aver 0.602  load imb.: force  8.2%  pme mesh/force 0.644
           Step           Time
        4360000     8720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40607e+03    9.58882e+03    6.09500e+03    5.90080e+02   -1.34026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64275e+03    4.22232e+04    1.39869e+05   -8.64857e+03   -1.07858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99615e+03   -8.78158e+05    1.75294e+05   -7.02864e+05   -5.06121e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11837e+02   -7.96538e+00    3.76897e-06


DD  step 4364999  vol min/aver 0.506  load imb.: force  6.1%  pme mesh/force 0.645
           Step           Time
        4365000     8730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56529e+03    9.64978e+03    6.17526e+03    5.33623e+02   -1.37186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69651e+03    4.23325e+04    1.40136e+05   -8.66286e+03   -1.07963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09075e+03   -8.78480e+05    1.75251e+05   -7.03229e+05   -5.05892e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.12537e+02   -2.78503e+01    3.65253e-06


DD  step 4369999  vol min/aver 0.537  load imb.: force  9.2%  pme mesh/force 0.634
           Step           Time
        4370000     8740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36917e+03    9.52722e+03    6.15185e+03    5.64426e+02   -1.34729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67291e+03    4.23792e+04    1.41942e+05   -8.65842e+03   -1.08129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07483e+03   -8.78612e+05    1.75627e+05   -7.02985e+05   -5.05651e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.12320e+02    1.69552e+02    3.44352e-06


DD  step 4374999  vol min/aver 0.603  load imb.: force  9.1%  pme mesh/force 0.650
           Step           Time
        4375000     8750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56584e+03    9.37923e+03    6.23354e+03    5.83017e+02   -1.35366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76904e+03    4.25138e+04    1.40090e+05   -8.65653e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06394e+03   -8.78005e+05    1.75013e+05   -7.02992e+05   -5.05427e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.12227e+02    4.16131e+01    3.53004e-06


DD  step 4379999  vol min/aver 0.495  load imb.: force  8.2%  pme mesh/force 0.643
           Step           Time
        4380000     8760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50473e+03    9.46773e+03    6.07877e+03    5.43125e+02   -1.33083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70098e+03    4.23192e+04    1.40270e+05   -8.67194e+03   -1.08080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03047e+03   -8.79885e+05    1.75671e+05   -7.04215e+05   -5.05194e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.12982e+02   -7.26621e+01    3.65980e-06


DD  step 4384999  vol min/aver 0.527  load imb.: force  6.3%  pme mesh/force 0.652
           Step           Time
        4385000     8770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30511e+03    9.33346e+03    6.16339e+03    6.23434e+02   -1.31470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71472e+03    4.28928e+04    1.40486e+05   -8.64288e+03   -1.08049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19029e+03   -8.78737e+05    1.75112e+05   -7.03625e+05   -5.04966e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.11559e+02    7.16380e+00    3.87042e-06


DD  step 4389999  vol min/aver 0.539  load imb.: force  6.7%  pme mesh/force 0.636
           Step           Time
        4390000     8780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37314e+03    9.52609e+03    6.15837e+03    6.42459e+02   -1.39840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68907e+03    4.24932e+04    1.39166e+05   -8.66890e+03   -1.07978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08148e+03   -8.79722e+05    1.74711e+05   -7.05010e+05   -5.04724e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.12833e+02   -6.80389e+01    3.57726e-06


DD  step 4394999  vol min/aver 0.522  load imb.: force  7.4%  pme mesh/force 0.650
           Step           Time
        4395000     8790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43599e+03    9.62559e+03    6.22486e+03    5.59524e+02   -1.35774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76757e+03    4.25503e+04    1.39490e+05   -8.64974e+03   -1.07793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12493e+03   -8.77158e+05    1.76170e+05   -7.00988e+05   -5.04497e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14410e+02   -2.11895e+02   -8.31995e+01    3.40120e-06


DD  step 4399999  vol min/aver 0.535  load imb.: force  7.2%  pme mesh/force 0.633
           Step           Time
        4400000     8800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32990e+03    9.62774e+03    6.12906e+03    4.88519e+02   -1.39492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68825e+03    4.27292e+04    1.41272e+05   -8.68321e+03   -1.08402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02506e+03   -8.81806e+05    1.75123e+05   -7.06683e+05   -5.04296e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.13535e+02    6.34475e+01    3.63081e-06


DD  step 4404999  vol min/aver 0.458  load imb.: force  7.9%  pme mesh/force 0.640
           Step           Time
        4405000     8810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35932e+03    9.43827e+03    6.14882e+03    5.93551e+02   -1.37121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76263e+03    4.27157e+04    1.39983e+05   -8.63971e+03   -1.08016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19806e+03   -8.78976e+05    1.76339e+05   -7.02637e+05   -5.04083e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14711e+02   -2.11404e+02    2.02576e+01    3.73608e-06


DD  step 4409999  vol min/aver 0.556  load imb.: force  8.5%  pme mesh/force 0.640
           Step           Time
        4410000     8820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37656e+03    9.45555e+03    6.16471e+03    5.85035e+02   -1.35039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75227e+03    4.26731e+04    1.41777e+05   -8.66752e+03   -1.08160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96838e+03   -8.78861e+05    1.74896e+05   -7.03965e+05   -5.03835e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.12766e+02    1.67993e+02    3.73866e-06


DD  step 4414999  vol min/aver 0.433  load imb.: force  7.3%  pme mesh/force 0.646
           Step           Time
        4415000     8830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36695e+03    9.28064e+03    6.13824e+03    6.24256e+02   -1.36533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77500e+03    4.29035e+04    1.40912e+05   -8.65914e+03   -1.08267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99354e+03   -8.80704e+05    1.74689e+05   -7.06015e+05   -5.03603e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11767e+02   -2.12355e+02   -8.00218e+00    3.49450e-06

Writing checkpoint, step 4419100 at Fri Jun 23 23:33:05 2023



DD  step 4419999  vol min/aver 0.478  load imb.: force  6.9%  pme mesh/force 0.661
           Step           Time
        4420000     8840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36611e+03    9.55873e+03    6.23078e+03    5.81340e+02   -1.34385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.83876e+03    4.27476e+04    1.40078e+05   -8.64924e+03   -1.08004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.22099e+03   -8.78406e+05    1.75983e+05   -7.02423e+05   -5.03375e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14077e+02   -2.11870e+02   -1.15330e+01    3.47050e-06


DD  step 4424999  vol min/aver 0.582  load imb.: force  6.1%  pme mesh/force 0.632
           Step           Time
        4425000     8850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21204e+03    9.59169e+03    6.26526e+03    5.42388e+02   -1.35810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74267e+03    4.26883e+04    1.41165e+05   -8.63709e+03   -1.07992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13895e+03   -8.77564e+05    1.75356e+05   -7.02208e+05   -5.03138e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11276e+02    1.50994e+02    3.63294e-06


DD  step 4429999  vol min/aver 0.434  load imb.: force  6.1%  pme mesh/force 0.632
           Step           Time
        4430000     8860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56293e+03    9.17870e+03    6.18509e+03    5.62734e+02   -1.40946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65661e+03    4.26370e+04    1.39779e+05   -8.64271e+03   -1.08092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02399e+03   -8.80386e+05    1.75323e+05   -7.05062e+05   -5.02947e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11551e+02   -1.53099e+02    3.48980e-06


DD  step 4434999  vol min/aver 0.576  load imb.: force  5.8%  pme mesh/force 0.636
           Step           Time
        4435000     8870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26885e+03    9.48101e+03    6.28477e+03    5.52732e+02   -1.36619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.81388e+03    4.25420e+04    1.40023e+05   -8.63405e+03   -1.07926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12930e+03   -8.78166e+05    1.76018e+05   -7.02148e+05   -5.02704e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14138e+02   -2.11128e+02    6.04908e+01    3.63036e-06


DD  step 4439999  vol min/aver 0.602  load imb.: force  7.2%  pme mesh/force 0.643
           Step           Time
        4440000     8880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47065e+03    9.76618e+03    6.27893e+03    5.43867e+02   -1.31610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65337e+03    4.22224e+04    1.40884e+05   -8.69037e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96008e+03   -8.76838e+05    1.75184e+05   -7.01654e+05   -5.02453e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.13887e+02    2.16157e+02    3.73577e-06


DD  step 4444999  vol min/aver 0.544  load imb.: force  7.9%  pme mesh/force 0.647
           Step           Time
        4445000     8890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24225e+03    9.62162e+03    6.37176e+03    5.66779e+02   -1.40940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71129e+03    4.22649e+04    1.39802e+05   -8.65635e+03   -1.07838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04412e+03   -8.77826e+05    1.75838e+05   -7.01988e+05   -5.02269e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.12218e+02    6.07441e+01    3.72144e-06


DD  step 4449999  vol min/aver 0.441  load imb.: force  7.5%  pme mesh/force 0.647
           Step           Time
        4450000     8900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28190e+03    9.40204e+03    6.30730e+03    5.60648e+02   -1.33169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65011e+03    4.23346e+04    1.38920e+05   -8.64545e+03   -1.07807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98812e+03   -8.78606e+05    1.74706e+05   -7.03900e+05   -5.02059e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.11685e+02   -1.64933e+02    3.43155e-06


DD  step 4454999  vol min/aver 0.477  load imb.: force  7.5%  pme mesh/force 0.639
           Step           Time
        4455000     8910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41194e+03    9.84536e+03    6.25087e+03    5.92431e+02   -1.36002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73717e+03    4.23672e+04    1.37228e+05   -8.65167e+03   -1.07507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01806e+03   -8.76632e+05    1.76059e+05   -7.00573e+05   -5.01798e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14211e+02   -2.11989e+02   -1.24291e+02    3.77337e-06


DD  step 4459999  vol min/aver 0.405  load imb.: force  6.6%  pme mesh/force 0.639
           Step           Time
        4460000     8920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35052e+03    9.67670e+03    6.20178e+03    6.03970e+02   -1.33074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72322e+03    4.22429e+04    1.37254e+05   -8.65983e+03   -1.07508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09466e+03   -8.76926e+05    1.76178e+05   -7.00748e+05   -5.01606e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14424e+02   -2.12389e+02   -1.55706e+02    3.78845e-06


DD  step 4464999  vol min/aver 0.587  load imb.: force  8.4%  pme mesh/force 0.642
           Step           Time
        4465000     8930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36701e+03    9.65202e+03    6.24811e+03    5.95007e+02   -1.32386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71261e+03    4.24615e+04    1.39325e+05   -8.66479e+03   -1.07754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09152e+03   -8.77072e+05    1.74787e+05   -7.02286e+05   -5.01342e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11941e+02   -2.12632e+02    1.19729e+01    3.71051e-06


DD  step 4469999  vol min/aver 0.545  load imb.: force  7.0%  pme mesh/force 0.639
           Step           Time
        4470000     8940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34189e+03    9.58629e+03    6.32605e+03    5.52753e+02   -1.34055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71959e+03    4.27179e+04    1.40216e+05   -8.66038e+03   -1.07827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02881e+03   -8.76784e+05    1.76713e+05   -7.00071e+05   -5.01131e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15378e+02   -2.12416e+02    1.04185e+02    3.72596e-06


DD  step 4474999  vol min/aver 0.612  load imb.: force  7.0%  pme mesh/force 0.639
           Step           Time
        4475000     8950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48524e+03    9.72050e+03    6.27122e+03    4.93138e+02   -1.36820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74031e+03    4.25855e+04    1.38937e+05   -8.64306e+03   -1.07893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.23948e+03   -8.78468e+05    1.75810e+05   -7.02658e+05   -5.00903e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.11568e+02   -1.02189e+02    3.45492e-06


DD  step 4479999  vol min/aver 0.440  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
        4480000     8960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.13692e+03    9.49775e+03    6.29749e+03    6.22818e+02   -1.38324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75812e+03    4.27639e+04    1.39989e+05   -8.64721e+03   -1.07863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92792e+03   -8.77670e+05    1.75344e+05   -7.02326e+05   -5.00700e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11771e+02    5.76124e+01    3.71720e-06


DD  step 4484999  vol min/aver 0.541  load imb.: force  6.1%  pme mesh/force 0.644
           Step           Time
        4485000     8970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26581e+03    9.57553e+03    6.14909e+03    5.38637e+02   -1.37560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66229e+03    4.24950e+04    1.38965e+05   -8.65927e+03   -1.07850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13760e+03   -8.78748e+05    1.75042e+05   -7.03706e+05   -5.00475e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12397e+02   -2.12361e+02   -1.07060e+01    3.40360e-06


DD  step 4489999  vol min/aver 0.596  load imb.: force  5.9%  pme mesh/force 0.639
           Step           Time
        4490000     8980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27459e+03    9.54281e+03    6.00859e+03    5.82229e+02   -1.33138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69265e+03    4.25426e+04    1.38952e+05   -8.65244e+03   -1.07815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98896e+03   -8.78553e+05    1.75539e+05   -7.03014e+05   -5.00248e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.12027e+02   -8.03377e+01    3.61556e-06


DD  step 4494999  vol min/aver 0.534  load imb.: force  7.0%  pme mesh/force 0.631
           Step           Time
        4495000     8990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28204e+03    9.57451e+03    6.14817e+03    5.64139e+02   -1.41232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75327e+03    4.25205e+04    1.41313e+05   -8.67612e+03   -1.08093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04151e+03   -8.78825e+05    1.75325e+05   -7.03500e+05   -4.99992e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.13187e+02    1.57073e+02    3.54742e-06


DD  step 4499999  vol min/aver 0.567  load imb.: force  7.8%  pme mesh/force 0.635
           Step           Time
        4500000     9000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60805e+03    9.63760e+03    6.23775e+03    6.29359e+02   -1.37405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.55534e+03    4.22140e+04    1.38618e+05   -8.64080e+03   -1.07825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00884e+03   -8.78755e+05    1.75827e+05   -7.02927e+05   -4.99785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.11457e+02   -3.06853e+02    3.48281e-06


DD  step 4504999  vol min/aver 0.575  load imb.: force  7.8%  pme mesh/force 0.638
           Step           Time
        4505000     9010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.11433e+03    9.75338e+03    6.12903e+03    5.11632e+02   -1.40188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77536e+03    4.26313e+04    1.39636e+05   -8.65325e+03   -1.07947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96775e+03   -8.79008e+05    1.75718e+05   -7.03290e+05   -4.99580e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.12067e+02    4.12632e+01    3.47480e-06


DD  step 4509999  vol min/aver 0.538  load imb.: force  6.4%  pme mesh/force 0.627
           Step           Time
        4510000     9020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44307e+03    9.39108e+03    6.14521e+03    6.07691e+02   -1.40377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69920e+03    4.27496e+04    1.40259e+05   -8.69107e+03   -1.07975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.91740e+03   -8.78631e+05    1.76382e+05   -7.02248e+05   -4.99351e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14789e+02   -2.13922e+02    1.48192e+02    3.69704e-06


DD  step 4514999  vol min/aver 0.513  load imb.: force  6.0%  pme mesh/force 0.640
           Step           Time
        4515000     9030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49313e+03    9.49300e+03    6.20673e+03    5.63288e+02   -1.40317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71393e+03    4.22848e+04    1.39729e+05   -8.65155e+03   -1.07761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09269e+03   -8.77093e+05    1.76002e+05   -7.01091e+05   -4.99151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14109e+02   -2.11983e+02   -8.95540e+00    3.60988e-06


DD  step 4519999  vol min/aver 0.505  load imb.: force  7.0%  pme mesh/force 0.638
           Step           Time
        4520000     9040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53998e+03    9.51981e+03    6.23038e+03    5.60781e+02   -1.37879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70211e+03    4.22955e+04    1.40070e+05   -8.63078e+03   -1.07993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03840e+03   -8.78979e+05    1.75825e+05   -7.03154e+05   -4.98899e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13794e+02   -2.10968e+02   -6.22864e+01    3.46404e-06


DD  step 4524999  vol min/aver 0.517  load imb.: force  6.9%  pme mesh/force 0.641
           Step           Time
        4525000     9050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44147e+03    9.47466e+03    6.26256e+03    5.08997e+02   -1.39553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68391e+03    4.24363e+04    1.38003e+05   -8.65272e+03   -1.07639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87041e+03   -8.77759e+05    1.75210e+05   -7.02549e+05   -4.98660e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.12040e+02   -1.07960e+02    3.86636e-06


DD  step 4529999  vol min/aver 0.597  load imb.: force  6.8%  pme mesh/force 0.647
           Step           Time
        4530000     9060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48036e+03    9.48681e+03    6.22227e+03    6.10644e+02   -1.37400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70015e+03    4.28012e+04    1.41019e+05   -8.64049e+03   -1.07995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13141e+03   -8.77517e+05    1.75897e+05   -7.01620e+05   -4.98418e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.11442e+02    1.28529e+02    3.61466e-06


DD  step 4534999  vol min/aver 0.564  load imb.: force  6.4%  pme mesh/force 0.644
           Step           Time
        4535000     9070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43482e+03    9.52254e+03    6.14079e+03    5.84772e+02   -1.40322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78721e+03    4.25681e+04    1.39526e+05   -8.64835e+03   -1.07817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04094e+03   -8.77617e+05    1.75659e+05   -7.01959e+05   -4.98219e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11826e+02    3.27057e+01    3.41002e-06


DD  step 4539999  vol min/aver 0.579  load imb.: force  7.0%  pme mesh/force 0.644
           Step           Time
        4540000     9080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51538e+03    9.64828e+03    6.10715e+03    5.51427e+02   -1.44320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66964e+03    4.26029e+04    1.38696e+05   -8.64374e+03   -1.07838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03821e+03   -8.78636e+05    1.76965e+05   -7.01671e+05   -4.97982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15828e+02   -2.11601e+02   -1.66008e+02    3.84548e-06


DD  step 4544999  vol min/aver 0.602  load imb.: force  5.9%  pme mesh/force 0.646
           Step           Time
        4545000     9090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33195e+03    9.70776e+03    6.12125e+03    5.40306e+02   -1.43038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69244e+03    4.21847e+04    1.39119e+05   -8.63548e+03   -1.08049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99826e+03   -8.80858e+05    1.74136e+05   -7.06722e+05   -4.97741e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10780e+02   -2.11198e+02   -1.80540e+02    3.52693e-06


DD  step 4549999  vol min/aver 0.646  load imb.: force  8.0%  pme mesh/force 0.665
           Step           Time
        4550000     9100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48665e+03    9.67320e+03    6.31930e+03    5.43900e+02   -1.45396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73097e+03    4.24422e+04    1.39649e+05   -8.67074e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00924e+03   -8.78126e+05    1.76859e+05   -7.01268e+05   -4.97541e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15638e+02   -2.12924e+02   -2.59025e+01    3.77874e-06


DD  step 4554999  vol min/aver 0.610  load imb.: force  6.5%  pme mesh/force 0.640
           Step           Time
        4555000     9110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46519e+03    9.41308e+03    6.22297e+03    6.06654e+02   -1.41684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71765e+03    4.21565e+04    1.40775e+05   -8.66088e+03   -1.08028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06939e+03   -8.78929e+05    1.75261e+05   -7.03668e+05   -4.97276e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.12440e+02    9.77023e+01    3.76271e-06


DD  step 4559999  vol min/aver 0.586  load imb.: force  8.6%  pme mesh/force 0.657
           Step           Time
        4560000     9120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46175e+03    9.57271e+03    6.23230e+03    6.14385e+02   -1.32919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73440e+03    4.24635e+04    1.40028e+05   -8.66258e+03   -1.07814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05589e+03   -8.76967e+05    1.75331e+05   -7.01636e+05   -4.97070e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.12523e+02    2.57308e+01    3.51366e-06


DD  step 4564999  vol min/aver 0.590  load imb.: force  9.3%  pme mesh/force 0.645
           Step           Time
        4565000     9130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.60064e+03    9.28003e+03    6.19090e+03    5.47542e+02   -1.42994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65465e+03    4.26637e+04    1.40738e+05   -8.64238e+03   -1.08150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15315e+03   -8.79740e+05    1.74517e+05   -7.05223e+05   -4.96875e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11460e+02   -2.11535e+02   -1.46513e+02    3.58156e-06


DD  step 4569999  vol min/aver 0.647  load imb.: force  7.5%  pme mesh/force 0.641
           Step           Time
        4570000     9140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44568e+03    9.46586e+03    6.12456e+03    5.34439e+02   -1.41613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69433e+03    4.25462e+04    1.40005e+05   -8.67514e+03   -1.07919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.87694e+03   -8.78584e+05    1.75297e+05   -7.03287e+05   -4.96635e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.13139e+02    7.88362e+00    3.52916e-06


DD  step 4574999  vol min/aver 0.617  load imb.: force  7.0%  pme mesh/force 0.655
           Step           Time
        4575000     9150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48782e+03    9.25410e+03    6.26479e+03    5.76502e+02   -1.37872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72374e+03    4.26975e+04    1.41326e+05   -8.64839e+03   -1.08106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08730e+03   -8.78674e+05    1.74771e+05   -7.03903e+05   -4.96385e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.11829e+02    5.78571e+01    3.97396e-06


DD  step 4579999  vol min/aver 0.585  load imb.: force  6.7%  pme mesh/force 0.638
           Step           Time
        4580000     9160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47077e+03    9.69506e+03    6.18717e+03    4.98910e+02   -1.44108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76492e+03    4.24964e+04    1.40073e+05   -8.67557e+03   -1.07815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93038e+03   -8.77147e+05    1.76450e+05   -7.00697e+05   -4.96168e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14909e+02   -2.13161e+02    1.34851e+02    3.46593e-06


DD  step 4584999  vol min/aver 0.569  load imb.: force  7.0%  pme mesh/force 0.624
           Step           Time
        4585000     9170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48222e+03    9.57647e+03    6.23209e+03    4.82721e+02   -1.38692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70064e+03    4.24131e+04    1.39670e+05   -8.63437e+03   -1.07797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13932e+03   -8.77297e+05    1.76420e+05   -7.00876e+05   -4.95950e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14856e+02   -2.11143e+02   -6.38009e+01    3.67181e-06


DD  step 4589999  vol min/aver 0.603  load imb.: force  6.9%  pme mesh/force 0.638
           Step           Time
        4590000     9180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46090e+03    9.33569e+03    6.16351e+03    5.96909e+02   -1.33697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69667e+03    4.21597e+04    1.40955e+05   -8.67671e+03   -1.07925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99159e+03   -8.77904e+05    1.75159e+05   -7.02745e+05   -4.95719e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.13217e+02    7.31326e+01    3.85217e-06


DD  step 4594999  vol min/aver 0.573  load imb.: force  7.1%  pme mesh/force 0.630
           Step           Time
        4595000     9190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45974e+03    9.85728e+03    6.11556e+03    6.06274e+02   -1.34455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67431e+03    4.22736e+04    1.40811e+05   -8.68326e+03   -1.07993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.81131e+03   -8.78345e+05    1.75271e+05   -7.03074e+05   -4.95498e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.13538e+02    1.16761e+02    3.79459e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4599999  vol min/aver 0.646! load imb.: force  6.7%  pme mesh/force 0.638
           Step           Time
        4600000     9200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43959e+03    9.36072e+03    6.29248e+03    5.51484e+02   -1.43178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70728e+03    4.22958e+04    1.38931e+05   -8.66750e+03   -1.07858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01499e+03   -8.79084e+05    1.75927e+05   -7.03157e+05   -4.95298e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.12765e+02   -4.40880e+01    3.57853e-06


DD  step 4604999  vol min/aver 0.564  load imb.: force  6.8%  pme mesh/force 0.643
           Step           Time
        4605000     9210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41492e+03    9.32678e+03    6.09229e+03    5.06407e+02   -1.40123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71684e+03    4.25976e+04    1.41543e+05   -8.67266e+03   -1.08209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07375e+03   -8.79891e+05    1.74793e+05   -7.05099e+05   -4.95011e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.13018e+02    9.18056e+01    3.57757e-06


DD  step 4609999  vol min/aver 0.545  load imb.: force  6.7%  pme mesh/force 0.628
           Step           Time
        4610000     9220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29028e+03    9.68092e+03    6.33401e+03    5.75224e+02   -1.45472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78590e+03    4.24609e+04    1.41774e+05   -8.66997e+03   -1.08147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.25161e+03   -8.78445e+05    1.76525e+05   -7.01920e+05   -4.94788e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15043e+02   -2.12886e+02    2.62584e+02    3.71336e-06


DD  step 4614999  vol min/aver 0.600  load imb.: force  6.4%  pme mesh/force 0.651
           Step           Time
        4615000     9230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61222e+03    9.72946e+03    6.14538e+03    5.54035e+02   -1.30748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66653e+03    4.22961e+04    1.40414e+05   -8.65488e+03   -1.08088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96526e+03   -8.79462e+05    1.76192e+05   -7.03269e+05   -4.94559e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14449e+02   -2.12146e+02   -8.73207e+01    3.71759e-06


DD  step 4619999  vol min/aver 0.544  load imb.: force  7.9%  pme mesh/force 0.646
           Step           Time
        4620000     9240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51063e+03    9.37558e+03    6.18928e+03    5.64089e+02   -1.26784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71705e+03    4.25260e+04    1.40360e+05   -8.65684e+03   -1.08086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92429e+03   -8.79613e+05    1.74994e+05   -7.04620e+05   -4.94344e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.12242e+02   -5.70693e+01    3.79711e-06


DD  step 4624999  vol min/aver 0.525  load imb.: force  6.2%  pme mesh/force 0.645
           Step           Time
        4625000     9250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33809e+03    9.48492e+03    6.28633e+03    5.59519e+02   -1.39245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79589e+03    4.25448e+04    1.38100e+05   -8.63643e+03   -1.07632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03495e+03   -8.77200e+05    1.76407e+05   -7.00793e+05   -4.94149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14833e+02   -2.11244e+02   -7.11439e+01    3.47726e-06


DD  step 4629999  vol min/aver 0.543  load imb.: force  6.4%  pme mesh/force 0.639
           Step           Time
        4630000     9260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45718e+03    9.42357e+03    6.27384e+03    5.72025e+02   -1.31530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75157e+03    4.23866e+04    1.39717e+05   -8.63047e+03   -1.07870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03278e+03   -8.78029e+05    1.75474e+05   -7.02555e+05   -4.93909e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10953e+02   -1.07977e+02    3.91383e-06


DD  step 4634999  vol min/aver 0.555  load imb.: force  5.9%  pme mesh/force 0.642
           Step           Time
        4635000     9270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38151e+03    9.56007e+03    6.19943e+03    5.00195e+02   -1.30670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71635e+03    4.22896e+04    1.37413e+05   -8.67314e+03   -1.07794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08035e+03   -8.79782e+05    1.76416e+05   -7.03366e+05   -4.93729e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14849e+02   -2.13041e+02   -1.96755e+02    3.90118e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4639999  vol min/aver 0.566! load imb.: force  7.9%  pme mesh/force 0.656
           Step           Time
        4640000     9280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50597e+03    9.61431e+03    6.12298e+03    5.29537e+02   -1.35771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68014e+03    4.23623e+04    1.39786e+05   -8.65569e+03   -1.07961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99831e+03   -8.79028e+05    1.74500e+05   -7.04528e+05   -4.93496e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11430e+02   -2.12186e+02   -2.88683e+01    3.56039e-06


DD  step 4644999  vol min/aver 0.550  load imb.: force  7.3%  pme mesh/force 0.658
           Step           Time
        4645000     9290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27910e+03    9.55871e+03    6.22391e+03    5.47964e+02   -1.31873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71671e+03    4.26835e+04    1.39440e+05   -8.63954e+03   -1.07873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02678e+03   -8.78210e+05    1.74973e+05   -7.03236e+05   -4.93283e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.11396e+02   -3.71621e+01    3.62027e-06


DD  step 4649999  vol min/aver 0.585  load imb.: force  6.0%  pme mesh/force 0.647
           Step           Time
        4650000     9300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35609e+03    9.86963e+03    6.09130e+03    5.43812e+02   -1.36318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71129e+03    4.28774e+04    1.39312e+05   -8.66983e+03   -1.07934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93895e+03   -8.78668e+05    1.74804e+05   -7.03864e+05   -4.93021e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11972e+02   -2.12879e+02    4.39086e+01    3.37367e-06


DD  step 4654999  vol min/aver 0.503  load imb.: force  6.8%  pme mesh/force 0.646
           Step           Time
        4655000     9310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33701e+03    9.53127e+03    6.24840e+03    5.55315e+02   -1.36614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72806e+03    4.26776e+04    1.41204e+05   -8.66933e+03   -1.07984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03973e+03   -8.77553e+05    1.77056e+05   -7.00497e+05   -4.92809e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15992e+02   -2.12854e+02    2.22053e+02    3.92035e-06


DD  step 4659999  vol min/aver 0.507  load imb.: force  6.0%  pme mesh/force 0.635
           Step           Time
        4660000     9320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43491e+03    9.73611e+03    6.14261e+03    5.09305e+02   -1.42600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66147e+03    4.24149e+04    1.41945e+05   -8.67925e+03   -1.08134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04719e+03   -8.78555e+05    1.74902e+05   -7.03652e+05   -4.92560e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12147e+02   -2.13341e+02    2.03283e+02    3.47714e-06


DD  step 4664999  vol min/aver 0.472  load imb.: force  8.9%  pme mesh/force 0.632
           Step           Time
        4665000     9330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42778e+03    9.61080e+03    6.29393e+03    5.28792e+02   -1.34531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65115e+03    4.25775e+04    1.39705e+05   -8.66201e+03   -1.08042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00299e+03   -8.79625e+05    1.74510e+05   -7.05115e+05   -4.92318e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11446e+02   -2.12496e+02   -3.27183e+01    3.46990e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4669999  vol min/aver 0.615! load imb.: force 10.6%  pme mesh/force 0.677
           Step           Time
        4670000     9340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50990e+03    9.29109e+03    6.33431e+03    5.19981e+02   -1.46081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80451e+03    4.25650e+04    1.39207e+05   -8.67504e+03   -1.07928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09767e+03   -8.79089e+05    1.75693e+05   -7.03396e+05   -4.92115e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.13134e+02   -3.11765e+01    3.79296e-06


DD  step 4674999  vol min/aver 0.545  load imb.: force  7.0%  pme mesh/force 0.630
           Step           Time
        4675000     9350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27088e+03    9.50467e+03    6.12142e+03    5.13421e+02   -1.36971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76901e+03    4.24876e+04    1.41331e+05   -8.64142e+03   -1.08067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10798e+03   -8.78578e+05    1.75617e+05   -7.02961e+05   -4.91904e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.11488e+02    1.90412e+02    3.60877e-06


DD  step 4679999  vol min/aver 0.593  load imb.: force  5.9%  pme mesh/force 0.642
           Step           Time
        4680000     9360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52600e+03    9.40302e+03    6.12150e+03    5.76945e+02   -1.43896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70641e+03    4.26701e+04    1.39745e+05   -8.65242e+03   -1.07927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14412e+03   -8.78468e+05    1.75364e+05   -7.03104e+05   -4.91707e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.12026e+02    1.88113e+00    3.53932e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4684999  vol min/aver 0.531! load imb.: force  7.4%  pme mesh/force 0.648
           Step           Time
        4685000     9370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46353e+03    9.28751e+03    6.12699e+03    5.45267e+02   -1.39063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72749e+03    4.28610e+04    1.41945e+05   -8.66030e+03   -1.08182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94452e+03   -8.78969e+05    1.75649e+05   -7.03320e+05   -4.91472e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.12412e+02    1.89730e+02    3.82393e-06


DD  step 4689999  vol min/aver 0.597  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
        4690000     9380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45858e+03    9.61712e+03    6.12778e+03    5.76168e+02   -1.35878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66940e+03    4.23938e+04    1.39993e+05   -8.65910e+03   -1.08058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03633e+03   -8.79727e+05    1.74954e+05   -7.04773e+05   -4.91198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.12353e+02   -5.34504e+01    3.66248e-06


DD  step 4694999  vol min/aver 0.592  load imb.: force  6.6%  pme mesh/force 0.633
           Step           Time
        4695000     9390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31911e+03    9.49061e+03    6.20006e+03    5.08454e+02   -1.44947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74342e+03    4.25202e+04    1.39621e+05   -8.64962e+03   -1.07727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03511e+03   -8.76928e+05    1.74944e+05   -7.01984e+05   -4.90975e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12222e+02   -2.11889e+02   -3.72943e+01    3.67305e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4699999  vol min/aver 0.594! load imb.: force  7.8%  pme mesh/force 0.627
           Step           Time
        4700000     9400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.65197e+03    9.53166e+03    6.09503e+03    5.67384e+02   -1.47437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.59733e+03    4.26377e+04    1.40212e+05   -8.67727e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05966e+03   -8.77636e+05    1.77183e+05   -7.00453e+05   -4.90744e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16218e+02   -2.13244e+02   -2.10142e+01    3.76712e-06


DD  step 4704999  vol min/aver 0.638  load imb.: force  7.1%  pme mesh/force 0.642
           Step           Time
        4705000     9410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48362e+03    9.56718e+03    6.26680e+03    5.20186e+02   -1.43271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67949e+03    4.21851e+04    1.39485e+05   -8.68940e+03   -1.08161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11315e+03   -8.81434e+05    1.75051e+05   -7.06383e+05   -4.90488e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.13840e+02    3.12496e+01    3.58800e-06


DD  step 4709999  vol min/aver 0.551  load imb.: force  6.9%  pme mesh/force 0.633
           Step           Time
        4710000     9420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46598e+03    9.63986e+03    6.16060e+03    5.71089e+02   -1.34462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70815e+03    4.23659e+04    1.39801e+05   -8.64938e+03   -1.07791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17689e+03   -8.77015e+05    1.75173e+05   -7.01842e+05   -4.90248e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11877e+02    4.47716e+01    3.67440e-06


DD  step 4714999  vol min/aver 0.507  load imb.: force  7.8%  pme mesh/force 0.628
           Step           Time
        4715000     9430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29814e+03    9.62364e+03    6.29748e+03    5.72129e+02   -1.35458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65125e+03    4.22411e+04    1.40379e+05   -8.67416e+03   -1.08045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98724e+03   -8.79425e+05    1.74432e+05   -7.04993e+05   -4.89991e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11308e+02   -2.13091e+02    2.07158e+01    3.64643e-06


DD  step 4719999  vol min/aver 0.548  load imb.: force  6.3%  pme mesh/force 0.647
           Step           Time
        4720000     9440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34562e+03    9.67776e+03    6.17382e+03    5.22450e+02   -1.33307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73030e+03    4.26070e+04    1.38666e+05   -8.62493e+03   -1.07722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99673e+03   -8.77458e+05    1.75892e+05   -7.01566e+05   -4.89778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13913e+02   -2.10682e+02   -1.65896e+02    3.48851e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4724999  vol min/aver 0.500! load imb.: force  6.6%  pme mesh/force 0.633
           Step           Time
        4725000     9450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.65360e+03    9.45806e+03    6.19438e+03    5.67634e+02   -1.46849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72463e+03    4.25266e+04    1.39180e+05   -8.64231e+03   -1.07764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04219e+03   -8.77401e+05    1.75932e+05   -7.01469e+05   -4.89572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13985e+02   -2.11531e+02   -9.89704e+01    3.79461e-06


DD  step 4729999  vol min/aver 0.616  load imb.: force  7.0%  pme mesh/force 0.640
           Step           Time
        4730000     9460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34349e+03    9.46553e+03    6.31971e+03    5.23680e+02   -1.36187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72683e+03    4.23525e+04    1.40810e+05   -8.63347e+03   -1.08036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00474e+03   -8.78808e+05    1.75490e+05   -7.03319e+05   -4.89322e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.11099e+02    6.49281e+01    3.86770e-06


DD  step 4734999  vol min/aver 0.531  load imb.: force  6.1%  pme mesh/force 0.640
           Step           Time
        4735000     9470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47619e+03    9.32321e+03    6.16034e+03    5.77625e+02   -1.32105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70511e+03    4.22614e+04    1.38567e+05   -8.65128e+03   -1.07590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02541e+03   -8.76772e+05    1.75021e+05   -7.01751e+05   -4.89110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11970e+02   -7.24901e+01    3.81673e-06


DD  step 4739999  vol min/aver 0.500  load imb.: force  8.0%  pme mesh/force 0.635
           Step           Time
        4740000     9480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52816e+03    9.13965e+03    6.12538e+03    5.64379e+02   -1.33687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75857e+03    4.26117e+04    1.40315e+05   -8.64153e+03   -1.08058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09411e+03   -8.79417e+05    1.74722e+05   -7.04696e+05   -4.88903e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11825e+02   -2.11493e+02    5.22323e+01    3.35809e-06


DD  step 4744999  vol min/aver 0.535  load imb.: force  9.3%  pme mesh/force 0.634
           Step           Time
        4745000     9490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45011e+03    9.45761e+03    6.29459e+03    5.34692e+02   -1.37686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64795e+03    4.24942e+04    1.39219e+05   -8.64286e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03869e+03   -8.78740e+05    1.75012e+05   -7.03728e+05   -4.88672e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.11558e+02   -6.91733e+01    3.42884e-06


DD  step 4749999  vol min/aver 0.495  load imb.: force  9.2%  pme mesh/force 0.667
           Step           Time
        4750000     9500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36712e+03    9.43304e+03    6.21067e+03    5.28386e+02   -1.38087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70660e+03    4.23687e+04    1.39682e+05   -8.64492e+03   -1.07957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13957e+03   -8.79157e+05    1.75297e+05   -7.03860e+05   -4.88458e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11659e+02   -2.35142e+01    3.68868e-06


DD  step 4754999  vol min/aver 0.614  load imb.: force  6.6%  pme mesh/force 0.637
           Step           Time
        4755000     9510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54744e+03    9.61624e+03    6.27333e+03    5.74413e+02   -1.35826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67318e+03    4.23435e+04    1.39479e+05   -8.70099e+03   -1.08006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02270e+03   -8.79591e+05    1.74934e+05   -7.04657e+05   -4.88194e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.14410e+02   -2.28255e+01    3.45042e-06


DD  step 4759999  vol min/aver 0.569  load imb.: force  7.5%  pme mesh/force 0.651
           Step           Time
        4760000     9520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38783e+03    9.80765e+03    6.27660e+03    5.18682e+02   -1.45289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67084e+03    4.25177e+04    1.40626e+05   -8.63074e+03   -1.07918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11607e+03   -8.77345e+05    1.74543e+05   -7.02801e+05   -4.87936e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11506e+02   -2.10966e+02    2.65106e+01    3.44383e-06


DD  step 4764999  vol min/aver 0.542  load imb.: force  7.7%  pme mesh/force 0.648
           Step           Time
        4765000     9530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51179e+03    9.51240e+03    6.26375e+03    5.82345e+02   -1.36502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64779e+03    4.24216e+04    1.40384e+05   -8.64036e+03   -1.07767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00409e+03   -8.76344e+05    1.74602e+05   -7.01742e+05   -4.87753e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11611e+02   -2.11436e+02   -4.41358e+01    3.66609e-06


DD  step 4769999  vol min/aver 0.521  load imb.: force  7.7%  pme mesh/force 0.644
           Step           Time
        4770000     9540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47378e+03    9.24049e+03    6.30556e+03    5.76422e+02   -1.34043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70559e+03    4.23776e+04    1.40799e+05   -8.66255e+03   -1.08026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98430e+03   -8.78803e+05    1.75068e+05   -7.03735e+05   -4.87511e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.12522e+02    2.79268e+01    3.42499e-06


DD  step 4774999  vol min/aver 0.542  load imb.: force  7.8%  pme mesh/force 0.640
           Step           Time
        4775000     9550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48998e+03    9.51704e+03    6.12850e+03    5.87527e+02   -1.40400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80361e+03    4.22541e+04    1.39552e+05   -8.64346e+03   -1.07699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04561e+03   -8.76657e+05    1.76002e+05   -7.00655e+05   -4.87296e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14109e+02   -2.11588e+02    1.01617e+02    3.65775e-06


DD  step 4779999  vol min/aver 0.531  load imb.: force  8.7%  pme mesh/force 0.649
           Step           Time
        4780000     9560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39418e+03    9.47377e+03    6.06947e+03    5.79751e+02   -1.37782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69300e+03    4.23245e+04    1.39378e+05   -8.69879e+03   -1.07979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05734e+03   -8.79901e+05    1.74943e+05   -7.04958e+05   -4.87067e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.14302e+02   -2.94767e+01    3.68725e-06


DD  step 4784999  vol min/aver 0.497  load imb.: force  7.7%  pme mesh/force 0.633
           Step           Time
        4785000     9570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39133e+03    9.51836e+03    6.33278e+03    5.60534e+02   -1.43452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61309e+03    4.22134e+04    1.41834e+05   -8.66176e+03   -1.08102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13008e+03   -8.78521e+05    1.75510e+05   -7.03011e+05   -4.86821e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.12483e+02    4.69397e+01    3.71165e-06


DD  step 4789999  vol min/aver 0.492  load imb.: force  7.0%  pme mesh/force 0.646
           Step           Time
        4790000     9580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44931e+03    9.41585e+03    6.33053e+03    5.83987e+02   -1.47570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64500e+03    4.21522e+04    1.38809e+05   -8.60702e+03   -1.07828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94209e+03   -8.79035e+05    1.74943e+05   -7.04091e+05   -4.86585e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.09809e+02   -2.19964e+02    3.50505e-06


DD  step 4794999  vol min/aver 0.613  load imb.: force  7.0%  pme mesh/force 0.629
           Step           Time
        4795000     9590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.57533e+03    9.58078e+03    6.28180e+03    5.15248e+02   -1.34974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67232e+03    4.23549e+04    1.40811e+05   -8.68134e+03   -1.08037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01966e+03   -8.78592e+05    1.75304e+05   -7.03288e+05   -4.86332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.13444e+02    1.27746e+02    3.39426e-06


DD  step 4799999  vol min/aver 0.580  load imb.: force  6.6%  pme mesh/force 0.629
           Step           Time
        4800000     9600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36032e+03    9.67204e+03    6.16906e+03    5.27359e+02   -1.38527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65517e+03    4.24749e+04    1.40501e+05   -8.68416e+03   -1.08100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00342e+03   -8.79707e+05    1.75135e+05   -7.04572e+05   -4.86146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.13582e+02   -4.17442e+01    3.59483e-06


DD  step 4804999  vol min/aver 0.509  load imb.: force  6.9%  pme mesh/force 0.635
           Step           Time
        4805000     9610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32077e+03    9.27094e+03    6.22997e+03    5.59004e+02   -1.39795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73356e+03    4.24485e+04    1.40779e+05   -8.66991e+03   -1.08212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01413e+03   -8.80831e+05    1.75140e+05   -7.05691e+05   -4.85951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.12883e+02    8.11234e-01    3.53575e-06


DD  step 4809999  vol min/aver 0.549  load imb.: force  6.3%  pme mesh/force 0.647
           Step           Time
        4810000     9620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50463e+03    9.51492e+03    6.31925e+03    5.62284e+02   -1.36295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61041e+03    4.22990e+04    1.40663e+05   -8.63342e+03   -1.07918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17493e+03   -8.77525e+05    1.75083e+05   -7.02442e+05   -4.85695e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11097e+02   -5.33091e+01    3.75227e-06


DD  step 4814999  vol min/aver 0.503  load imb.: force  7.2%  pme mesh/force 0.648
           Step           Time
        4815000     9630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41751e+03    9.45622e+03    6.28560e+03    5.47190e+02   -1.37899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70883e+03    4.23956e+04    1.40516e+05   -8.71072e+03   -1.08016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07354e+03   -8.78846e+05    1.75667e+05   -7.03178e+05   -4.85468e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.14889e+02    1.66056e+02    3.50527e-06


DD  step 4819999  vol min/aver 0.514  load imb.: force 10.0%  pme mesh/force 0.682
           Step           Time
        4820000     9640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54423e+03    9.68042e+03    6.29007e+03    5.52205e+02   -1.42472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72397e+03    4.22127e+04    1.39441e+05   -8.63503e+03   -1.07653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11363e+03   -8.76027e+05    1.74835e+05   -7.01192e+05   -4.85233e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12028e+02   -2.11175e+02   -3.23185e+01    3.60989e-06


DD  step 4824999  vol min/aver 0.466  load imb.: force  7.2%  pme mesh/force 0.658
           Step           Time
        4825000     9650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46882e+03    9.54977e+03    6.30976e+03    5.36981e+02   -1.37047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68996e+03    4.22038e+04    1.39318e+05   -8.63180e+03   -1.07725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12465e+03   -8.77047e+05    1.75221e+05   -7.01826e+05   -4.85015e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11017e+02   -3.69871e+01    3.57157e-06


DD  step 4829999  vol min/aver 0.529  load imb.: force  6.1%  pme mesh/force 0.633
           Step           Time
        4830000     9660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46345e+03    9.65331e+03    6.25024e+03    5.57714e+02   -1.42460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69684e+03    4.23369e+04    1.40606e+05   -8.66505e+03   -1.08009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10360e+03   -8.78516e+05    1.74621e+05   -7.03895e+05   -4.84801e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11646e+02   -2.12645e+02    1.13570e+02    3.67312e-06


DD  step 4834999  vol min/aver 0.444  load imb.: force  7.5%  pme mesh/force 0.638
           Step           Time
        4835000     9670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41563e+03    9.38436e+03    6.24939e+03    6.02236e+02   -1.40715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68001e+03    4.24121e+04    1.40261e+05   -8.68218e+03   -1.08007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03113e+03   -8.79127e+05    1.75819e+05   -7.03308e+05   -4.84599e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.13485e+02    7.79117e+01    3.56371e-06


DD  step 4839999  vol min/aver 0.531  load imb.: force  6.7%  pme mesh/force 0.631
           Step           Time
        4840000     9680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.18708e+03    9.67820e+03    6.20701e+03    5.27916e+02   -1.37016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66484e+03    4.26437e+04    1.39611e+05   -8.64090e+03   -1.07868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98877e+03   -8.78182e+05    1.75634e+05   -7.02548e+05   -4.84392e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11462e+02    5.52797e+01    3.49692e-06


DD  step 4844999  vol min/aver 0.464  load imb.: force  6.9%  pme mesh/force 0.641
           Step           Time
        4845000     9690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38811e+03    9.35170e+03    6.20997e+03    5.45954e+02   -1.39261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73149e+03    4.23556e+04    1.39354e+05   -8.64977e+03   -1.07742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.26813e+03   -8.77262e+05    1.76500e+05   -7.00762e+05   -4.84181e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14998e+02   -2.11896e+02   -7.68501e+01    4.00386e-06


DD  step 4849999  vol min/aver 0.418  load imb.: force  6.8%  pme mesh/force 0.632
           Step           Time
        4850000     9700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33997e+03    9.75074e+03    6.33701e+03    5.58253e+02   -1.33586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61119e+03    4.23465e+04    1.39435e+05   -8.65436e+03   -1.07835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03884e+03   -8.77918e+05    1.76705e+05   -7.01213e+05   -4.83911e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15365e+02   -2.12121e+02   -5.53473e+01    3.71608e-06


DD  step 4854999  vol min/aver 0.535  load imb.: force  7.5%  pme mesh/force 0.651
           Step           Time
        4855000     9710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27133e+03    9.84460e+03    6.09502e+03    5.57844e+02   -1.35333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67970e+03    4.25859e+04    1.41748e+05   -8.68770e+03   -1.08115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04916e+03   -8.78364e+05    1.75005e+05   -7.03359e+05   -4.83640e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.13756e+02    2.02710e+02    3.75356e-06


DD  step 4859999  vol min/aver 0.456  load imb.: force  8.0%  pme mesh/force 0.642
           Step           Time
        4860000     9720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39839e+03    9.38914e+03    6.15407e+03    5.13197e+02   -1.36420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65696e+03    4.24446e+04    1.41195e+05   -8.65853e+03   -1.08148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01774e+03   -8.79735e+05    1.73485e+05   -7.06250e+05   -4.83456e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.12325e+02    2.69228e+01    3.62883e-06


DD  step 4864999  vol min/aver 0.433  load imb.: force  7.5%  pme mesh/force 0.641
           Step           Time
        4865000     9730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47666e+03    9.51864e+03    6.31832e+03    5.48838e+02   -1.38058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72486e+03    4.21962e+04    1.40580e+05   -8.66538e+03   -1.08101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00856e+03   -8.79689e+05    1.74314e+05   -7.05375e+05   -4.83215e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11097e+02   -2.12661e+02    4.26943e+01    3.49221e-06


DD  step 4869999  vol min/aver 0.431  load imb.: force  7.5%  pme mesh/force 0.635
           Step           Time
        4870000     9740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41948e+03    9.74909e+03    6.27539e+03    5.48285e+02   -1.42483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66057e+03    4.21966e+04    1.40125e+05   -8.64097e+03   -1.07880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98231e+03   -8.77908e+05    1.75598e+05   -7.02310e+05   -4.83011e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11466e+02   -9.88092e+01    3.77856e-06


DD  step 4874999  vol min/aver 0.514  load imb.: force  8.0%  pme mesh/force 0.642
           Step           Time
        4875000     9750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42755e+03    9.65286e+03    6.28263e+03    5.96196e+02   -1.37185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76086e+03    4.23016e+04    1.40290e+05   -8.63778e+03   -1.07727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24123e+03   -8.75726e+05    1.74174e+05   -7.01552e+05   -4.82757e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.11310e+02    1.40199e+02    3.48688e-06


DD  step 4879999  vol min/aver 0.466  load imb.: force  7.6%  pme mesh/force 0.637
           Step           Time
        4880000     9760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25143e+03    9.62403e+03    6.17553e+03    5.39231e+02   -1.31379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75757e+03    4.23266e+04    1.41643e+05   -8.64761e+03   -1.08174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08732e+03   -8.79296e+05    1.74578e+05   -7.04719e+05   -4.82548e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11568e+02   -2.11791e+02    1.03304e+02    3.56254e-06


DD  step 4884999  vol min/aver 0.489  load imb.: force  6.8%  pme mesh/force 0.626
           Step           Time
        4885000     9770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39221e+03    9.52518e+03    6.28425e+03    6.09217e+02   -1.40527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64124e+03    4.23178e+04    1.39433e+05   -8.68606e+03   -1.07826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10822e+03   -8.78038e+05    1.75850e+05   -7.02188e+05   -4.82337e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13839e+02   -2.13675e+02    2.40724e+01    3.73602e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4889999  vol min/aver 0.525! load imb.: force  7.1%  pme mesh/force 0.639
           Step           Time
        4890000     9780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46846e+03    9.44327e+03    6.12705e+03    5.45531e+02   -1.39766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78347e+03    4.21439e+04    1.39159e+05   -8.68211e+03   -1.07977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08824e+03   -8.80092e+05    1.75321e+05   -7.04771e+05   -4.82130e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.13482e+02   -3.50545e+01    3.61564e-06


DD  step 4894999  vol min/aver 0.449  load imb.: force  7.4%  pme mesh/force 0.649
           Step           Time
        4895000     9790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48152e+03    9.71391e+03    6.13015e+03    5.85810e+02   -1.40945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70178e+03    4.25172e+04    1.38769e+05   -8.63501e+03   -1.07524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24370e+03   -8.75145e+05    1.75449e+05   -6.99696e+05   -4.81900e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11175e+02    3.23755e+01    3.46613e-06


DD  step 4899999  vol min/aver 0.599  load imb.: force  6.9%  pme mesh/force 0.635
           Step           Time
        4900000     9800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47863e+03    9.57623e+03    6.30329e+03    5.47450e+02   -1.36467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69152e+03    4.24917e+04    1.39346e+05   -8.64771e+03   -1.07729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00568e+03   -8.76864e+05    1.76577e+05   -7.00287e+05   -4.81681e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15137e+02   -2.11795e+02   -5.55300e+01    3.57846e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4904999  vol min/aver 0.502! load imb.: force  8.6%  pme mesh/force 0.647
           Step           Time
        4905000     9810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27580e+03    9.66278e+03    6.11477e+03    5.97973e+02   -1.36323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77567e+03    4.27870e+04    1.40161e+05   -8.69330e+03   -1.08026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97974e+03   -8.78966e+05    1.75852e+05   -7.03114e+05   -4.81446e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.14032e+02    8.15292e+01    3.61836e-06


DD  step 4909999  vol min/aver 0.527  load imb.: force  7.6%  pme mesh/force 0.640
           Step           Time
        4910000     9820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51902e+03    9.26121e+03    6.32181e+03    5.20177e+02   -1.38335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77644e+03    4.22983e+04    1.40117e+05   -8.66469e+03   -1.07985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06451e+03   -8.79015e+05    1.76452e+05   -7.02563e+05   -4.81224e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14913e+02   -2.12627e+02    3.52743e+01    3.51162e-06


DD  step 4914999  vol min/aver 0.517  load imb.: force  8.8%  pme mesh/force 0.645
           Step           Time
        4915000     9830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29735e+03    9.36802e+03    6.25130e+03    5.62711e+02   -1.29720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67145e+03    4.27268e+04    1.40953e+05   -8.66903e+03   -1.08208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.93213e+03   -8.80283e+05    1.75647e+05   -7.04636e+05   -4.81015e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.12840e+02    7.61209e+01    3.67126e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 4919999  vol min/aver 0.554! load imb.: force  7.4%  pme mesh/force 0.637
           Step           Time
        4920000     9840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37096e+03    9.53679e+03    5.98985e+03    5.60050e+02   -1.40377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78152e+03    4.24359e+04    1.40766e+05   -8.63040e+03   -1.07968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98032e+03   -8.78289e+05    1.74259e+05   -7.04029e+05   -4.80784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11000e+02   -2.10949e+02    4.94168e+01    3.64819e-06


DD  step 4924999  vol min/aver 0.528  load imb.: force  7.3%  pme mesh/force 0.642
           Step           Time
        4925000     9850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56673e+03    9.34538e+03    6.21560e+03    5.83048e+02   -1.37214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67286e+03    4.25137e+04    1.40109e+05   -8.65566e+03   -1.07803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02195e+03   -8.77033e+05    1.73871e+05   -7.03162e+05   -4.80550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.12184e+02   -3.01462e+01    3.51394e-06


DD  step 4929999  vol min/aver 0.595  load imb.: force  7.3%  pme mesh/force 0.639
           Step           Time
        4930000     9860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36967e+03    9.67696e+03    6.16275e+03    5.03423e+02   -1.33800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65122e+03    4.21849e+04    1.40537e+05   -8.63024e+03   -1.07920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00792e+03   -8.78071e+05    1.76263e+05   -7.01808e+05   -4.80312e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14576e+02   -2.10942e+02   -2.74586e+00    3.76703e-06


DD  step 4934999  vol min/aver 0.522  load imb.: force  6.7%  pme mesh/force 0.636
           Step           Time
        4935000     9870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41238e+03    9.32658e+03    6.24493e+03    5.84789e+02   -1.37929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67885e+03    4.23568e+04    1.40000e+05   -8.65674e+03   -1.07933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04464e+03   -8.78715e+05    1.74228e+05   -7.04487e+05   -4.80074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10944e+02   -2.12237e+02   -4.67432e+01    3.47550e-06


DD  step 4939999  vol min/aver 0.610  load imb.: force  7.5%  pme mesh/force 0.646
           Step           Time
        4940000     9880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45350e+03    9.40360e+03    6.36242e+03    6.66487e+02   -1.36243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75520e+03    4.23226e+04    1.37851e+05   -8.65945e+03   -1.07716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99338e+03   -8.78370e+05    1.76590e+05   -7.01780e+05   -4.79898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15159e+02   -2.12370e+02   -1.00579e+02    3.66997e-06


DD  step 4944999  vol min/aver 0.635  load imb.: force  7.6%  pme mesh/force 0.648
           Step           Time
        4945000     9890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28716e+03    9.40264e+03    6.27513e+03    5.45154e+02   -1.42310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71186e+03    4.22558e+04    1.40805e+05   -8.63872e+03   -1.08098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01087e+03   -8.79748e+05    1.75654e+05   -7.04094e+05   -4.79650e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.11356e+02    3.00143e+01    3.68674e-06


DD  step 4949999  vol min/aver 0.568  load imb.: force  6.2%  pme mesh/force 0.636
           Step           Time
        4950000     9900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48190e+03    9.37321e+03    6.29997e+03    6.13160e+02   -1.42254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65452e+03    4.22983e+04    1.40126e+05   -8.64533e+03   -1.07786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08964e+03   -8.76988e+05    1.75408e+05   -7.01580e+05   -4.79376e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11679e+02   -3.33430e+00    3.61099e-06


DD  step 4954999  vol min/aver 0.555  load imb.: force  8.6%  pme mesh/force 0.637
           Step           Time
        4955000     9910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39192e+03    9.23400e+03    6.34098e+03    5.48540e+02   -1.43608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76146e+03    4.25904e+04    1.39607e+05   -8.63438e+03   -1.07930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11269e+03   -8.78782e+05    1.74602e+05   -7.04180e+05   -4.79150e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11612e+02   -2.11144e+02   -7.73256e+01    3.95304e-06


DD  step 4959999  vol min/aver 0.579  load imb.: force  6.5%  pme mesh/force 0.641
           Step           Time
        4960000     9920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44695e+03    9.73556e+03    6.34733e+03    5.50349e+02   -1.35542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68449e+03    4.24745e+04    1.38677e+05   -8.64921e+03   -1.07785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06209e+03   -8.77872e+05    1.76181e+05   -7.01691e+05   -4.78912e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14430e+02   -2.11869e+02   -2.86856e+01    3.59169e-06


DD  step 4964999  vol min/aver 0.613  load imb.: force  8.3%  pme mesh/force 0.641
           Step           Time
        4965000     9930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39370e+03    9.54330e+03    6.22357e+03    5.65895e+02   -1.33929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69435e+03    4.22636e+04    1.38297e+05   -8.66366e+03   -1.07826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.89514e+03   -8.79388e+05    1.76140e+05   -7.03248e+05   -4.78725e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14355e+02   -2.12577e+02   -2.13305e+02    3.71049e-06


DD  step 4969999  vol min/aver 0.629  load imb.: force  6.9%  pme mesh/force 0.655
           Step           Time
        4970000     9940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34140e+03    9.34652e+03    6.14424e+03    5.19337e+02   -1.48666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78952e+03    4.28711e+04    1.38363e+05   -8.67340e+03   -1.07731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04000e+03   -8.78055e+05    1.74775e+05   -7.03280e+05   -4.78467e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11919e+02   -2.13054e+02   -1.01691e+01    3.43547e-06


DD  step 4974999  vol min/aver 0.558  load imb.: force  8.3%  pme mesh/force 0.662
           Step           Time
        4975000     9950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32978e+03    9.49063e+03    6.29340e+03    5.45154e+02   -1.42516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72163e+03    4.22905e+04    1.39109e+05   -8.63789e+03   -1.07836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13780e+03   -8.78504e+05    1.75522e+05   -7.02982e+05   -4.78293e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11315e+02   -1.44339e+02    3.53822e-06


DD  step 4979999  vol min/aver 0.602  load imb.: force  6.8%  pme mesh/force 0.648
           Step           Time
        4980000     9960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31682e+03    9.66105e+03    6.22094e+03    5.14620e+02   -1.41361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69253e+03    4.23291e+04    1.40678e+05   -8.65542e+03   -1.07964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96458e+03   -8.78330e+05    1.74973e+05   -7.03357e+05   -4.78050e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.12173e+02    6.14374e+01    3.52905e-06


DD  step 4984999  vol min/aver 0.528  load imb.: force  7.1%  pme mesh/force 0.642
           Step           Time
        4985000     9970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51854e+03    9.58907e+03    6.22288e+03    5.56651e+02   -1.34720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65511e+03    4.24739e+04    1.39268e+05   -8.64275e+03   -1.07657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07953e+03   -8.76198e+05    1.76340e+05   -6.99858e+05   -4.77828e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14713e+02   -2.11553e+02    4.20786e+01    3.63319e-06


DD  step 4989999  vol min/aver 0.570  load imb.: force  7.4%  pme mesh/force 0.634
           Step           Time
        4990000     9980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19723e+03    9.38644e+03    6.20719e+03    5.04083e+02   -1.41118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65782e+03    4.24547e+04    1.40839e+05   -8.66496e+03   -1.08270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.89873e+03   -8.81627e+05    1.74803e+05   -7.06824e+05   -4.77613e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11970e+02   -2.12640e+02   -7.04085e+01    3.61004e-06


DD  step 4994999  vol min/aver 0.597  load imb.: force  6.7%  pme mesh/force 0.634
           Step           Time
        4995000     9990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29954e+03    9.46999e+03    6.12102e+03    5.62515e+02   -1.33975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67914e+03    4.22176e+04    1.40424e+05   -8.67583e+03   -1.08088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03148e+03   -8.80091e+05    1.76675e+05   -7.03416e+05   -4.77422e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15311e+02   -2.13173e+02    8.80218e+01    3.55951e-06


DD  step 4999999  vol min/aver 0.568  load imb.: force  6.8%  pme mesh/force 0.632
           Step           Time
        5000000    10000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37434e+03    9.19578e+03    6.23464e+03    5.81272e+02   -1.35125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73047e+03    4.26180e+04    1.39738e+05   -8.68895e+03   -1.08197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04502e+03   -8.81491e+05    1.75238e+05   -7.06253e+05   -4.77171e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.13818e+02    7.90849e+01    3.72844e-06


DD  step 5004999  vol min/aver 0.579  load imb.: force  8.1%  pme mesh/force 0.655
           Step           Time
        5005000    10010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41409e+03    9.04745e+03    6.25562e+03    5.43562e+02   -1.35779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68161e+03    4.23026e+04    1.41225e+05   -8.66545e+03   -1.08199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11518e+03   -8.80426e+05    1.74370e+05   -7.06055e+05   -4.76943e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11198e+02   -2.12664e+02   -1.99588e+01    3.44623e-06


DD  step 5009999  vol min/aver 0.539  load imb.: force  8.8%  pme mesh/force 0.727
           Step           Time
        5010000    10020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45394e+03    9.21650e+03    6.37191e+03    5.00084e+02   -1.44730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70243e+03    4.20463e+04    1.38766e+05   -8.64754e+03   -1.07802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19402e+03   -8.78866e+05    1.75175e+05   -7.03691e+05   -4.76701e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11787e+02   -1.24825e+02    3.76017e-06


DD  step 5014999  vol min/aver 0.579  load imb.: force  6.0%  pme mesh/force 0.644
           Step           Time
        5015000    10030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.56058e+03    9.74113e+03    6.19679e+03    5.31460e+02   -1.43064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63307e+03    4.22032e+04    1.40026e+05   -8.65934e+03   -1.08036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08751e+03   -8.79469e+05    1.75806e+05   -7.03662e+05   -4.76467e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.12365e+02   -1.40235e+02    3.73721e-06


DD  step 5019999  vol min/aver 0.543  load imb.: force  7.4%  pme mesh/force 0.627
           Step           Time
        5020000    10040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.62123e+03    9.55751e+03    6.16515e+03    5.60771e+02   -1.42791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68900e+03    4.24031e+04    1.41254e+05   -8.66560e+03   -1.08036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04870e+03   -8.78158e+05    1.75027e+05   -7.03130e+05   -4.76224e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.12671e+02    8.84256e+01    3.41108e-06


DD  step 5024999  vol min/aver 0.594  load imb.: force  5.9%  pme mesh/force 0.636
           Step           Time
        5025000    10050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49564e+03    9.61054e+03    6.19455e+03    5.57158e+02   -1.35587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74899e+03    4.18165e+04    1.40168e+05   -8.67297e+03   -1.08012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09435e+03   -8.79462e+05    1.75242e+05   -7.04220e+05   -4.76019e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.13033e+02   -4.37516e+01    3.52024e-06


DD  step 5029999  vol min/aver 0.519  load imb.: force  7.1%  pme mesh/force 0.641
           Step           Time
        5030000    10060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31340e+03    9.50081e+03    6.07002e+03    6.43280e+02   -1.33019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67935e+03    4.21858e+04    1.39659e+05   -8.64533e+03   -1.07857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12062e+03   -8.78370e+05    1.74681e+05   -7.03689e+05   -4.75792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11753e+02   -2.11679e+02   -6.35758e+01    3.52460e-06


DD  step 5034999  vol min/aver 0.571  load imb.: force  5.9%  pme mesh/force 0.644
           Step           Time
        5035000    10070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50081e+03    9.73851e+03    6.06951e+03    5.44867e+02   -1.39403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65152e+03    4.22230e+04    1.39886e+05   -8.65386e+03   -1.08045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08557e+03   -8.79798e+05    1.74942e+05   -7.04856e+05   -4.75562e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.12097e+02   -7.27577e+01    3.64018e-06


DD  step 5039999  vol min/aver 0.475  load imb.: force  6.6%  pme mesh/force 0.639
           Step           Time
        5040000    10080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52376e+03    9.43817e+03    6.18004e+03    5.25774e+02   -1.34920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65061e+03    4.26799e+04    1.40379e+05   -8.64401e+03   -1.07869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.24928e+03   -8.77060e+05    1.74845e+05   -7.02215e+05   -4.75358e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.11614e+02    7.92918e+00    3.57703e-06


DD  step 5044999  vol min/aver 0.510  load imb.: force  6.0%  pme mesh/force 0.647
           Step           Time
        5045000    10090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.67554e+03    9.59370e+03    6.29389e+03    6.04756e+02   -1.37208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70811e+03    4.26092e+04    1.38878e+05   -8.61836e+03   -1.07660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07858e+03   -8.76152e+05    1.74941e+05   -7.01210e+05   -4.75074e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.10362e+02   -1.31363e+02    3.67799e-06


DD  step 5049999  vol min/aver 0.498  load imb.: force  6.5%  pme mesh/force 0.646
           Step           Time
        5050000    10100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47900e+03    9.49402e+03    6.09558e+03    5.91130e+02   -1.36137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68876e+03    4.23271e+04    1.38991e+05   -8.65431e+03   -1.07819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01861e+03   -8.78518e+05    1.75421e+05   -7.03098e+05   -4.74844e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.12118e+02   -1.71619e+02    3.46594e-06


DD  step 5054999  vol min/aver 0.514  load imb.: force  7.8%  pme mesh/force 0.702
           Step           Time
        5055000    10110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45697e+03    9.40257e+03    5.99308e+03    5.11189e+02   -1.38856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66328e+03    4.26570e+04    1.39872e+05   -8.65458e+03   -1.08054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94699e+03   -8.80076e+05    1.74252e+05   -7.05824e+05   -4.74622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.12132e+02   -1.66119e+02    3.63351e-06


DD  step 5059999  vol min/aver 0.545  load imb.: force  6.0%  pme mesh/force 0.636
           Step           Time
        5060000    10120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42831e+03    9.27822e+03    6.15285e+03    5.15009e+02   -1.43014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69113e+03    4.20152e+04    1.40596e+05   -8.67324e+03   -1.08059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03725e+03   -8.79982e+05    1.74785e+05   -7.05197e+05   -4.74409e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11937e+02   -2.13046e+02    4.07836e+01    3.75843e-06


DD  step 5064999  vol min/aver 0.569  load imb.: force  7.2%  pme mesh/force 0.650
           Step           Time
        5065000    10130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32574e+03    9.53466e+03    6.30088e+03    5.57793e+02   -1.37752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73693e+03    4.21829e+04    1.40749e+05   -8.66950e+03   -1.07976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02110e+03   -8.78402e+05    1.74929e+05   -7.03473e+05   -4.74141e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12196e+02   -2.12863e+02    7.33016e+01    3.76002e-06


DD  step 5069999  vol min/aver 0.496  load imb.: force  6.6%  pme mesh/force 0.634
           Step           Time
        5070000    10140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35912e+03    9.86469e+03    6.40979e+03    5.70353e+02   -1.41991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77616e+03    4.22111e+04    1.38276e+05   -8.65708e+03   -1.07554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99785e+03   -8.76147e+05    1.76303e+05   -6.99844e+05   -4.73954e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14647e+02   -2.12254e+02   -4.88111e+01    3.51602e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 5074999  vol min/aver 0.525! load imb.: force  7.8%  pme mesh/force 0.678
           Step           Time
        5075000    10150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52668e+03    9.50794e+03    6.19578e+03    5.54404e+02   -1.46299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70462e+03    4.23804e+04    1.37484e+05   -8.63085e+03   -1.07524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03990e+03   -8.76941e+05    1.75261e+05   -7.01680e+05   -4.73704e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.10971e+02   -1.62388e+02    3.71445e-06


DD  step 5079999  vol min/aver 0.558  load imb.: force  9.0%  pme mesh/force 0.660
           Step           Time
        5080000    10160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36646e+03    9.42340e+03    6.26031e+03    5.44647e+02   -1.47112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74435e+03    4.20730e+04    1.40013e+05   -8.65229e+03   -1.08004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03013e+03   -8.79703e+05    1.75895e+05   -7.03808e+05   -4.73513e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.12020e+02    3.69398e+01    3.56065e-06


DD  step 5084999  vol min/aver 0.553  load imb.: force  5.9%  pme mesh/force 0.644
           Step           Time
        5085000    10170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40993e+03    9.62940e+03    6.31977e+03    5.57336e+02   -1.39620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75387e+03    4.20990e+04    1.39953e+05   -8.64684e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10756e+03   -8.77815e+05    1.77390e+05   -7.00425e+05   -4.73263e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16587e+02   -2.11753e+02   -2.76044e+01    3.60730e-06


DD  step 5089999  vol min/aver 0.481  load imb.: force  8.6%  pme mesh/force 0.637
           Step           Time
        5090000    10180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29395e+03    9.70516e+03    6.13559e+03    5.40275e+02   -1.40361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71160e+03    4.22045e+04    1.39481e+05   -8.67929e+03   -1.08099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08183e+03   -8.80921e+05    1.75387e+05   -7.05533e+05   -4.73016e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.13343e+02   -1.27699e+02    3.49154e-06


DD  step 5094999  vol min/aver 0.560  load imb.: force  7.0%  pme mesh/force 0.640
           Step           Time
        5095000    10190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32960e+03    9.65667e+03    6.21908e+03    5.84952e+02   -1.38282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72353e+03    4.24713e+04    1.39325e+05   -8.64573e+03   -1.07873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03148e+03   -8.78417e+05    1.74470e+05   -7.03947e+05   -4.72792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11375e+02   -2.11698e+02   -1.07392e+02    3.48886e-06


DD  step 5099999  vol min/aver 0.546  load imb.: force  6.8%  pme mesh/force 0.640
           Step           Time
        5100000    10200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24272e+03    9.56221e+03    6.17905e+03    5.51259e+02   -1.40701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71990e+03    4.21355e+04    1.39328e+05   -8.64642e+03   -1.07762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13762e+03   -8.77814e+05    1.74189e+05   -7.03625e+05   -4.72573e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.11732e+02    1.16003e+01    3.49537e-06


DD  step 5104999  vol min/aver 0.508  load imb.: force  6.7%  pme mesh/force 0.629
           Step           Time
        5105000    10210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41992e+03    9.17743e+03    6.26357e+03    5.82343e+02   -1.34581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72756e+03    4.26958e+04    1.39940e+05   -8.64849e+03   -1.07901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98497e+03   -8.78217e+05    1.75831e+05   -7.02386e+05   -4.72383e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13805e+02   -2.11833e+02   -5.30717e+01    3.70434e-06


DD  step 5109999  vol min/aver 0.548  load imb.: force  7.0%  pme mesh/force 0.634
           Step           Time
        5110000    10220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49991e+03    9.42771e+03    6.12251e+03    5.65418e+02   -1.33467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75737e+03    4.27415e+04    1.40052e+05   -8.65082e+03   -1.07969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04519e+03   -8.78466e+05    1.76032e+05   -7.02434e+05   -4.72139e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14164e+02   -2.11947e+02   -5.31492e+01    3.73947e-06


DD  step 5114999  vol min/aver 0.540  load imb.: force  6.4%  pme mesh/force 0.636
           Step           Time
        5115000    10230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54999e+03    9.24820e+03    6.20120e+03    5.66410e+02   -1.38040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68433e+03    4.26849e+04    1.40374e+05   -8.63677e+03   -1.07843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03018e+03   -8.77110e+05    1.74558e+05   -7.02552e+05   -4.71882e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11533e+02   -2.11260e+02   -3.13003e+01    3.57944e-06


DD  step 5119999  vol min/aver 0.514  load imb.: force  6.8%  pme mesh/force 0.639
           Step           Time
        5120000    10240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53770e+03    9.57196e+03    6.30156e+03    5.70199e+02   -1.34465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72131e+03    4.19726e+04    1.39527e+05   -8.60894e+03   -1.07820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11976e+03   -8.77836e+05    1.75565e+05   -7.02270e+05   -4.71656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.09903e+02   -1.15897e+02    3.52929e-06


DD  step 5124999  vol min/aver 0.572  load imb.: force  7.7%  pme mesh/force 0.653
           Step           Time
        5125000    10250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45579e+03    9.33792e+03    6.36068e+03    5.67147e+02   -1.35942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71653e+03    4.20620e+04    1.40524e+05   -8.62945e+03   -1.08009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00250e+03   -8.79048e+05    1.75205e+05   -7.03843e+05   -4.71448e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.10903e+02   -1.02408e+02    3.52204e-06


DD  step 5129999  vol min/aver 0.567  load imb.: force  8.1%  pme mesh/force 0.658
           Step           Time
        5130000    10260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36974e+03    9.59023e+03    6.26005e+03    5.43068e+02   -1.41474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71647e+03    4.23320e+04    1.39953e+05   -8.64394e+03   -1.07889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.27973e+03   -8.77905e+05    1.76216e+05   -7.01689e+05   -4.71240e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14492e+02   -2.11611e+02    2.19202e+01    3.68656e-06


DD  step 5134999  vol min/aver 0.477  load imb.: force  8.7%  pme mesh/force 0.643
           Step           Time
        5135000    10270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49381e+03    9.80462e+03    6.32523e+03    5.40916e+02   -1.32479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71073e+03    4.20288e+04    1.40158e+05   -8.65674e+03   -1.07861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.10649e+03   -8.77423e+05    1.76844e+05   -7.00579e+05   -4.70980e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15612e+02   -2.12237e+02    9.87041e+00    3.42733e-06


DD  step 5139999  vol min/aver 0.568  load imb.: force  7.2%  pme mesh/force 0.651
           Step           Time
        5140000    10280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34258e+03    9.42721e+03    6.27715e+03    5.94231e+02   -1.37618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72652e+03    4.19844e+04    1.38538e+05   -8.63998e+03   -1.07740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98209e+03   -8.78547e+05    1.75534e+05   -7.03013e+05   -4.70791e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.11417e+02   -1.54951e+02    3.61090e-06


DD  step 5144999  vol min/aver 0.569  load imb.: force  8.1%  pme mesh/force 0.630
           Step           Time
        5145000    10290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39858e+03    9.49547e+03    6.36644e+03    5.37746e+02   -1.40131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67695e+03    4.22749e+04    1.41887e+05   -8.66434e+03   -1.08072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07466e+03   -8.78076e+05    1.75026e+05   -7.03050e+05   -4.70544e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.12610e+02    1.24369e+02    3.43375e-06


DD  step 5149999  vol min/aver 0.604  load imb.: force  8.0%  pme mesh/force 0.647
           Step           Time
        5150000    10300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25155e+03    9.57022e+03    6.26224e+03    5.32666e+02   -1.34507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77860e+03    4.24639e+04    1.40345e+05   -8.69416e+03   -1.08050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94195e+03   -8.79395e+05    1.74960e+05   -7.04435e+05   -4.70307e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.14074e+02    7.25192e+01    3.53972e-06


DD  step 5154999  vol min/aver 0.592  load imb.: force  6.8%  pme mesh/force 0.660
           Step           Time
        5155000    10310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43394e+03    9.62332e+03    6.16696e+03    5.37393e+02   -1.37798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66065e+03    4.24258e+04    1.39928e+05   -8.64033e+03   -1.07886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03248e+03   -8.78065e+05    1.75486e+05   -7.02579e+05   -4.70108e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11434e+02   -8.43314e+01    3.62712e-06


DD  step 5159999  vol min/aver 0.541  load imb.: force  7.2%  pme mesh/force 0.630
           Step           Time
        5160000    10320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27919e+03    9.56819e+03    6.23302e+03    5.71447e+02   -1.42324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75468e+03    4.22366e+04    1.41016e+05   -8.67214e+03   -1.08020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94006e+03   -8.78692e+05    1.76161e+05   -7.02530e+05   -4.69868e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14394e+02   -2.12992e+02    1.39830e+02    3.52805e-06


DD  step 5164999  vol min/aver 0.630  load imb.: force  5.7%  pme mesh/force 0.646
           Step           Time
        5165000    10330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42095e+03    9.42110e+03    6.17375e+03    6.59317e+02   -1.39681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68366e+03    4.21914e+04    1.39702e+05   -8.65323e+03   -1.07856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03338e+03   -8.78325e+05    1.75695e+05   -7.02630e+05   -4.69661e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.12065e+02   -9.38727e+00    3.47638e-06


DD  step 5169999  vol min/aver 0.617  load imb.: force  7.4%  pme mesh/force 0.642
           Step           Time
        5170000    10340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23909e+03    9.61964e+03    6.16464e+03    5.76135e+02   -1.39140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75083e+03    4.23641e+04    1.40512e+05   -8.62637e+03   -1.07974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.13452e+03   -8.78394e+05    1.75242e+05   -7.03152e+05   -4.69428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.10753e+02    7.33222e+01    3.65627e-06


DD  step 5174999  vol min/aver 0.557  load imb.: force  7.4%  pme mesh/force 0.635
           Step           Time
        5175000    10350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39866e+03    9.46538e+03    6.19864e+03    5.72669e+02   -1.34210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68054e+03    4.24064e+04    1.41241e+05   -8.66780e+03   -1.08086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14750e+03   -8.78755e+05    1.75583e+05   -7.03172e+05   -4.69210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.12779e+02    1.34426e+02    3.47881e-06


DD  step 5179999  vol min/aver 0.522  load imb.: force  7.4%  pme mesh/force 0.644
           Step           Time
        5180000    10360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35961e+03    9.85032e+03    6.27153e+03    5.23155e+02   -1.34926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68786e+03    4.21916e+04    1.40639e+05   -8.66140e+03   -1.08015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03645e+03   -8.78597e+05    1.75963e+05   -7.02634e+05   -4.68982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14040e+02   -2.12465e+02    6.09530e+01    3.51872e-06


DD  step 5184999  vol min/aver 0.531  load imb.: force  6.1%  pme mesh/force 0.644
           Step           Time
        5185000    10370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50435e+03    9.48162e+03    6.15035e+03    5.92115e+02   -1.30652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63235e+03    4.18997e+04    1.39863e+05   -8.64653e+03   -1.07875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00228e+03   -8.78577e+05    1.75397e+05   -7.03180e+05   -4.68733e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11737e+02   -3.61687e+00    3.70863e-06


DD  step 5189999  vol min/aver 0.616  load imb.: force  6.8%  pme mesh/force 0.629
           Step           Time
        5190000    10380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53119e+03    9.50291e+03    6.32685e+03    5.94804e+02   -1.36369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71100e+03    4.23943e+04    1.39212e+05   -8.62105e+03   -1.07725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.19350e+03   -8.76769e+05    1.75755e+05   -7.01014e+05   -4.68522e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13670e+02   -2.10493e+02   -1.41024e+02    3.56089e-06


DD  step 5194999  vol min/aver 0.596  load imb.: force  7.6%  pme mesh/force 0.636
           Step           Time
        5195000    10390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48038e+03    9.50590e+03    6.30460e+03    5.24739e+02   -1.33503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68810e+03    4.22516e+04    1.40705e+05   -8.63730e+03   -1.08119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05450e+03   -8.79647e+05    1.75220e+05   -7.04426e+05   -4.68322e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.11286e+02    1.60106e+01    3.53782e-06


DD  step 5199999  vol min/aver 0.553  load imb.: force  7.1%  pme mesh/force 0.645
           Step           Time
        5200000    10400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49905e+03    9.65804e+03    6.28947e+03    6.24536e+02   -1.33146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65827e+03    4.18798e+04    1.40048e+05   -8.67915e+03   -1.07896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11331e+03   -8.78204e+05    1.76813e+05   -7.01391e+05   -4.68110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15556e+02   -2.13336e+02   -2.32307e+01    3.79853e-06


DD  step 5204999  vol min/aver 0.624  load imb.: force  7.7%  pme mesh/force 0.646
           Step           Time
        5205000    10410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54049e+03    9.64399e+03    6.15487e+03    5.03909e+02   -1.29718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64437e+03    4.22437e+04    1.39493e+05   -8.67669e+03   -1.07920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08892e+03   -8.78855e+05    1.74298e+05   -7.04557e+05   -4.67859e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11070e+02   -2.13215e+02   -1.66331e+02    3.64094e-06


DD  step 5209999  vol min/aver 0.505  load imb.: force  7.4%  pme mesh/force 0.638
           Step           Time
        5210000    10420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44434e+03    9.69557e+03    6.23039e+03    5.57438e+02   -1.38635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66763e+03    4.24488e+04    1.39602e+05   -8.62197e+03   -1.07865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18526e+03   -8.77830e+05    1.76276e+05   -7.01554e+05   -4.67633e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14599e+02   -2.10538e+02   -4.43469e+00    3.61053e-06


DD  step 5214999  vol min/aver 0.586  load imb.: force  7.6%  pme mesh/force 0.643
           Step           Time
        5215000    10430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38126e+03    9.52928e+03    6.14541e+03    5.60572e+02   -1.39348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71881e+03    4.23832e+04    1.39722e+05   -8.65069e+03   -1.07932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.07798e+03   -8.78848e+05    1.74975e+05   -7.03873e+05   -4.67423e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.11941e+02   -2.98794e+01    3.62234e-06


DD  step 5219999  vol min/aver 0.610  load imb.: force  8.1%  pme mesh/force 0.630
           Step           Time
        5220000    10440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25696e+03    9.64732e+03    6.32719e+03    5.08083e+02   -1.40640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72318e+03    4.24519e+04    1.38847e+05   -8.67308e+03   -1.07713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03175e+03   -8.77418e+05    1.74393e+05   -7.03025e+05   -4.67193e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11238e+02   -2.13038e+02    7.24312e+01    3.69740e-06


DD  step 5224999  vol min/aver 0.589  load imb.: force  7.8%  pme mesh/force 0.653
           Step           Time
        5225000    10450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34957e+03    9.65509e+03    6.15805e+03    5.73591e+02   -1.35054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73957e+03    4.22392e+04    1.39448e+05   -8.64249e+03   -1.07729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14981e+03   -8.76972e+05    1.74859e+05   -7.02112e+05   -4.66974e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.11540e+02    9.10370e+00    3.66368e-06


DD  step 5229999  vol min/aver 0.556  load imb.: force  8.0%  pme mesh/force 0.658
           Step           Time
        5230000    10460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30329e+03    9.42941e+03    6.22832e+03    5.46970e+02   -1.40755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71698e+03    4.24701e+04    1.38917e+05   -8.62365e+03   -1.07896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03180e+03   -8.79352e+05    1.76112e+05   -7.03240e+05   -4.66761e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14307e+02   -2.10620e+02   -1.09369e+02    3.65066e-06


DD  step 5234999  vol min/aver 0.593  load imb.: force  7.9%  pme mesh/force 0.641
           Step           Time
        5235000    10470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48752e+03    9.57035e+03    6.34606e+03    6.33982e+02   -1.29179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75438e+03    4.22449e+04    1.40791e+05   -8.64463e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08503e+03   -8.76622e+05    1.75348e+05   -7.01274e+05   -4.66500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11645e+02    5.34499e+01    3.51843e-06


DD  step 5239999  vol min/aver 0.501  load imb.: force  8.2%  pme mesh/force 0.624
           Step           Time
        5240000    10480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31544e+03    9.39628e+03    6.11486e+03    5.42762e+02   -1.28386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70480e+03    4.23048e+04    1.39629e+05   -8.65862e+03   -1.07983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.00152e+03   -8.79763e+05    1.75155e+05   -7.04608e+05   -4.66294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.12329e+02   -1.15142e+02    3.85551e-06


DD  step 5244999  vol min/aver 0.603  load imb.: force  6.8%  pme mesh/force 0.644
           Step           Time
        5245000    10490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40510e+03    9.45573e+03    6.21898e+03    5.53371e+02   -1.34228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75404e+03    4.22788e+04    1.38888e+05   -8.62650e+03   -1.07755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99810e+03   -8.77971e+05    1.75943e+05   -7.02028e+05   -4.66071e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14004e+02   -2.10759e+02   -1.01839e+02    3.53571e-06


DD  step 5249999  vol min/aver 0.598  load imb.: force  8.5%  pme mesh/force 0.648
           Step           Time
        5250000    10500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45298e+03    9.28589e+03    6.25380e+03    5.47595e+02   -1.35640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66756e+03    4.26568e+04    1.40129e+05   -8.66549e+03   -1.07996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03051e+03   -8.78955e+05    1.74546e+05   -7.04410e+05   -4.65834e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11510e+02   -2.12666e+02   -9.40226e+01    3.71117e-06


DD  step 5254999  vol min/aver 0.626  load imb.: force  7.4%  pme mesh/force 0.640
           Step           Time
        5255000    10510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48373e+03    9.80395e+03    6.24280e+03    5.28678e+02   -1.37609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69901e+03    4.25141e+04    1.39847e+05   -8.64746e+03   -1.07910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.12598e+03   -8.77878e+05    1.76256e+05   -7.01622e+05   -4.65562e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14563e+02   -2.11783e+02    1.02221e+01    3.59990e-06


DD  step 5259999  vol min/aver 0.607  load imb.: force  7.6%  pme mesh/force 0.637
           Step           Time
        5260000    10520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37539e+03    9.61538e+03    6.28739e+03    6.10719e+02   -1.32618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68114e+03    4.25656e+04    1.39728e+05   -8.65638e+03   -1.07968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02903e+03   -8.78774e+05    1.75627e+05   -7.03146e+05   -4.65372e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.12220e+02   -6.64702e+01    3.52029e-06


DD  step 5264999  vol min/aver 0.550  load imb.: force  6.6%  pme mesh/force 0.638
           Step           Time
        5265000    10530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52070e+03    9.89979e+03    6.23251e+03    5.69903e+02   -1.43366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69037e+03    4.23328e+04    1.39551e+05   -8.65014e+03   -1.07796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11814e+03   -8.77129e+05    1.75245e+05   -7.01883e+05   -4.65122e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.11914e+02    1.75545e+00    3.82862e-06


DD  step 5269999  vol min/aver 0.603  load imb.: force  6.8%  pme mesh/force 0.634
           Step           Time
        5270000    10540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54150e+03    9.47718e+03    6.25008e+03    5.71869e+02   -1.42736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.61259e+03    4.25242e+04    1.38731e+05   -8.64934e+03   -1.07530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.04510e+03   -8.75621e+05    1.74725e+05   -7.00896e+05   -4.64921e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.11875e+02   -1.10545e+02    3.49532e-06


DD  load balancing is limited by minimum cell size in dimension Y
DD  step 5274999  vol min/aver 0.584! load imb.: force  7.0%  pme mesh/force 0.632
           Step           Time
        5275000    10550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41117e+03    9.62361e+03    6.35669e+03    5.86223e+02   -1.36072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72331e+03    4.22833e+04    1.40178e+05   -8.66322e+03   -1.07897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.18009e+03   -8.77650e+05    1.76390e+05   -7.01260e+05   -4.64719e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14802e+02   -2.12555e+02    1.33160e+01    3.75440e-06


DD  step 5279999  vol min/aver 0.575  load imb.: force  6.3%  pme mesh/force 0.637
           Step           Time
        5280000    10560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35326e+03    9.22539e+03    6.08689e+03    5.32866e+02   -1.32763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68557e+03    4.26319e+04    1.40716e+05   -8.68248e+03   -1.08125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.15769e+03   -8.79867e+05    1.74915e+05   -7.04952e+05   -4.64494e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.13500e+02    1.10360e+02    3.78824e-06


DD  step 5284999  vol min/aver 0.514  load imb.: force  8.4%  pme mesh/force 0.642
           Step           Time
        5285000    10570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45919e+03    9.50957e+03    6.36041e+03    6.00224e+02   -1.29437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75862e+03    4.25403e+04    1.38394e+05   -8.64387e+03   -1.07738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.99222e+03   -8.77705e+05    1.76211e+05   -7.01494e+05   -4.64293e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14483e+02   -2.11608e+02   -1.37751e+02    3.64311e-06


DD  step 5289999  vol min/aver 0.563  load imb.: force  6.8%  pme mesh/force 0.643
           Step           Time
        5290000    10580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34379e+03    9.74033e+03    6.12866e+03    5.42104e+02   -1.32541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68629e+03    4.26878e+04    1.41542e+05   -8.66084e+03   -1.08058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09676e+03   -8.77797e+05    1.76199e+05   -7.01598e+05   -4.64062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14462e+02   -2.12438e+02    1.47217e+02    3.71235e-06


DD  step 5294999  vol min/aver 0.523  load imb.: force  6.8%  pme mesh/force 0.627
           Step           Time
        5295000    10590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34517e+03    9.54700e+03    6.19266e+03    6.24483e+02   -1.34648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73834e+03    4.26658e+04    1.40928e+05   -8.65802e+03   -1.07950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.08645e+03   -8.77375e+05    1.75928e+05   -7.01447e+05   -4.63855e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13978e+02   -2.12300e+02    1.74297e+02    3.69554e-06


DD  step 5299999  vol min/aver 0.584  load imb.: force  7.0%  pme mesh/force 0.643
           Step           Time
        5300000    10600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42309e+03    9.57483e+03    6.16405e+03    5.67409e+02   -1.38017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68255e+03    4.21863e+04    1.40622e+05   -8.66511e+03   -1.08015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01209e+03   -8.78963e+05    1.75216e+05   -7.03747e+05   -4.63622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.12648e+02    3.15388e+01    3.46669e-06

Writing checkpoint, step 5304300 at Fri Jun 23 23:48:05 2023



DD  step 5304999  vol min/aver 0.555  load imb.: force  6.3%  pme mesh/force 0.646
           Step           Time
        5305000    10610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30941e+03    9.57699e+03    6.13681e+03    5.75233e+02   -1.33238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70317e+03    4.22944e+04    1.39011e+05   -8.66050e+03   -1.07877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95449e+03   -8.79206e+05    1.74472e+05   -7.04734e+05   -4.63410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11380e+02   -2.12421e+02   -1.50732e+02    3.73248e-06


DD  step 5309999  vol min/aver 0.584  load imb.: force  7.2%  pme mesh/force 0.657
           Step           Time
        5310000    10620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23976e+03    9.59025e+03    6.11176e+03    5.52385e+02   -1.39951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69713e+03    4.20709e+04    1.40181e+05   -8.68387e+03   -1.07987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02875e+03   -8.79484e+05    1.75136e+05   -7.04348e+05   -4.63187e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.13568e+02    1.22146e+02    3.54404e-06


DD  step 5314999  vol min/aver 0.569  load imb.: force  8.9%  pme mesh/force 0.659
           Step           Time
        5315000    10630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43571e+03    9.71903e+03    6.25114e+03    5.25536e+02   -1.37577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73241e+03    4.24722e+04    1.42028e+05   -8.67220e+03   -1.08101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06157e+03   -8.77831e+05    1.75902e+05   -7.01929e+05   -4.62925e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13932e+02   -2.12995e+02    1.57297e+02    3.62586e-06


DD  step 5319999  vol min/aver 0.554  load imb.: force  7.2%  pme mesh/force 0.637
           Step           Time
        5320000    10640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25848e+03    9.46862e+03    6.18055e+03    5.38116e+02   -1.37549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68633e+03    4.23809e+04    1.40376e+05   -8.63813e+03   -1.07932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.14704e+03   -8.78296e+05    1.75572e+05   -7.02724e+05   -4.62717e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11327e+02    7.58049e+01    3.70817e-06


DD  step 5324999  vol min/aver 0.585  load imb.: force  6.5%  pme mesh/force 0.642
           Step           Time
        5325000    10650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39875e+03    9.66124e+03    6.08595e+03    5.73148e+02   -1.37671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67272e+03    4.23948e+04    1.40108e+05   -8.65036e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05311e+03   -8.77921e+05    1.75737e+05   -7.02184e+05   -4.62487e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11925e+02   -4.76075e+01    3.61085e-06


DD  step 5329999  vol min/aver 0.596  load imb.: force  6.0%  pme mesh/force 0.648
           Step           Time
        5330000    10660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44774e+03    9.79767e+03    6.17389e+03    5.53387e+02   -1.29422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78360e+03    4.25218e+04    1.39872e+05   -8.62474e+03   -1.07851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.17433e+03   -8.77100e+05    1.75663e+05   -7.01437e+05   -4.62239e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.10673e+02    4.82964e+01    3.55944e-06


DD  step 5334999  vol min/aver 0.644  load imb.: force  7.0%  pme mesh/force 0.637
           Step           Time
        5335000    10670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54670e+03    9.72032e+03    6.22575e+03    5.61221e+02   -1.34505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64126e+03    4.16895e+04    1.38629e+05   -8.65935e+03   -1.07871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94130e+03   -8.79756e+05    1.76674e+05   -7.03083e+05   -4.62055e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15308e+02   -2.12365e+02   -2.25092e+02    3.57993e-06


DD  step 5339999  vol min/aver 0.603  load imb.: force  8.1%  pme mesh/force 0.643
           Step           Time
        5340000    10680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19997e+03    9.62972e+03    6.13885e+03    5.47894e+02   -1.29998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77598e+03    4.23042e+04    1.40749e+05   -8.67513e+03   -1.08030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92470e+03   -8.79007e+05    1.75340e+05   -7.03667e+05   -4.61830e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.13139e+02    1.38972e+02    3.61856e-06


DD  step 5344999  vol min/aver 0.634  load imb.: force  7.9%  pme mesh/force 0.639
           Step           Time
        5345000    10690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34240e+03    9.72657e+03    6.23797e+03    5.49702e+02   -1.36582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63404e+03    4.23438e+04    1.40660e+05   -8.65616e+03   -1.07921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98629e+03   -8.77748e+05    1.75669e+05   -7.02079e+05   -4.61598e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.12209e+02    4.60782e+01    3.83176e-06


DD  step 5349999  vol min/aver 0.618  load imb.: force  7.2%  pme mesh/force 0.629
           Step           Time
        5350000    10700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22983e+03    9.64840e+03    6.14886e+03    5.06058e+02   -1.27529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74703e+03    4.23802e+04    1.40055e+05   -8.66070e+03   -1.07871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95596e+03   -8.77977e+05    1.76139e+05   -7.01838e+05   -4.61354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14355e+02   -2.12431e+02   -2.20138e+01    3.97055e-06


DD  step 5354999  vol min/aver 0.591  load imb.: force  6.1%  pme mesh/force 0.633
           Step           Time
        5355000    10710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36544e+03    9.74171e+03    6.20900e+03    5.70713e+02   -1.29387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79961e+03    4.20051e+04    1.39703e+05   -8.67877e+03   -1.07887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.97110e+03   -8.78477e+05    1.75304e+05   -7.03173e+05   -4.61134e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.13318e+02    8.18153e+01    3.82125e-06


DD  step 5359999  vol min/aver 0.628  load imb.: force  5.3%  pme mesh/force 0.642
           Step           Time
        5360000    10720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39470e+03    9.68605e+03    6.29442e+03    5.99379e+02   -1.36866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79055e+03    4.24235e+04    1.39928e+05   -8.66139e+03   -1.07837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.98204e+03   -8.77304e+05    1.77549e+05   -6.99755e+05   -4.60915e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16871e+02   -2.12465e+02    1.22760e+02    3.92830e-06


DD  step 5364999  vol min/aver 0.640  load imb.: force  7.6%  pme mesh/force 0.661
           Step           Time
        5365000    10730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33622e+03    9.54901e+03    6.10224e+03    5.72038e+02   -1.31726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71989e+03    4.18782e+04    1.40265e+05   -8.64906e+03   -1.07949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06162e+03   -8.78975e+05    1.74779e+05   -7.04197e+05   -4.60703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11926e+02   -2.11861e+02    1.39281e+00    3.45955e-06


DD  step 5369999  vol min/aver 0.706  load imb.: force  7.0%  pme mesh/force 0.646
           Step           Time
        5370000    10740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34465e+03    9.42877e+03    6.21727e+03    6.01851e+02   -1.29168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64244e+03    4.24481e+04    1.39446e+05   -8.67707e+03   -1.07884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.92274e+03   -8.78757e+05    1.74597e+05   -7.04160e+05   -4.60470e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11602e+02   -2.13234e+02   -5.24601e+01    3.67581e-06


DD  step 5374999  vol min/aver 0.635  load imb.: force  7.6%  pme mesh/force 0.640
           Step           Time
        5375000    10750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50345e+03    9.55064e+03    6.15404e+03    5.80346e+02   -1.27121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68555e+03    4.19620e+04    1.40558e+05   -8.66479e+03   -1.07921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11341e+03   -8.78038e+05    1.76770e+05   -7.01268e+05   -4.60248e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15481e+02   -2.12632e+02    1.10979e+02    3.76458e-06


DD  step 5379999  vol min/aver 0.647  load imb.: force  6.8%  pme mesh/force 0.640
           Step           Time
        5380000    10760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48993e+03    9.50617e+03    6.01617e+03    6.19607e+02   -1.26383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64329e+03    4.18708e+04    1.39141e+05   -8.62387e+03   -1.07821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.96466e+03   -8.78844e+05    1.74451e+05   -7.04393e+05   -4.59987e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11342e+02   -2.10631e+02   -1.52797e+02    3.52165e-06


DD  step 5384999  vol min/aver 0.686  load imb.: force  6.7%  pme mesh/force 0.640
           Step           Time
        5385000    10770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.53540e+03    9.89826e+03    6.23937e+03    5.32714e+02   -1.31647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71063e+03    4.15703e+04    1.40043e+05   -8.65929e+03   -1.07877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05560e+03   -8.78161e+05    1.74396e+05   -7.03765e+05   -4.59728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.12362e+02   -6.44955e+01    3.57549e-06


DD  step 5389999  vol min/aver 0.591  load imb.: force  7.5%  pme mesh/force 0.641
           Step           Time
        5390000    10780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42126e+03    9.75336e+03    6.15931e+03    5.84906e+02   -1.34238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78073e+03    4.21056e+04    1.42498e+05   -8.68347e+03   -1.08240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05207e+03   -8.79071e+05    1.76316e+05   -7.02755e+05   -4.59529e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14670e+02   -2.13549e+02    3.62046e+02    3.63377e-06


DD  step 5394999  vol min/aver 0.588  load imb.: force  7.4%  pme mesh/force 0.640
           Step           Time
        5395000    10790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.61071e+03    9.88253e+03    6.11361e+03    6.29234e+02   -1.29191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70677e+03    4.24375e+04    1.40206e+05   -8.65494e+03   -1.07699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.09633e+03   -8.75251e+05    1.76117e+05   -6.99135e+05   -4.59281e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14314e+02   -2.12149e+02    1.94589e+02    3.62128e-06


DD  step 5399999  vol min/aver 0.624  load imb.: force  6.9%  pme mesh/force 0.646
           Step           Time
        5400000    10800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48776e+03    9.56202e+03    6.12988e+03    6.01287e+02   -1.39967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68428e+03    4.23314e+04    1.39125e+05   -8.63454e+03   -1.07724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05714e+03   -8.77291e+05    1.75990e+05   -7.01301e+05   -4.59109e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14088e+02   -2.11152e+02   -3.22150e+01    3.69780e-06


DD  step 5404999  vol min/aver 0.586  load imb.: force  8.1%  pme mesh/force 0.656
           Step           Time
        5405000    10810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.58509e+03    9.50229e+03    6.30849e+03    6.16297e+02   -1.38904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72395e+03    4.24611e+04    1.38772e+05   -8.61966e+03   -1.07778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.95946e+03   -8.77858e+05    1.75480e+05   -7.02378e+05   -4.58898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10425e+02   -1.71427e+02    3.59339e-06


DD  step 5409999  vol min/aver 0.604  load imb.: force  5.9%  pme mesh/force 0.639
           Step           Time
        5410000    10820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35031e+03    9.50033e+03    6.14916e+03    5.39760e+02   -1.32095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79237e+03    4.20176e+04    1.39789e+05   -8.66721e+03   -1.07860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.01420e+03   -8.78437e+05    1.75296e+05   -7.03141e+05   -4.58677e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.12750e+02   -1.77250e+01    3.56442e-06


DD  step 5414999  vol min/aver 0.623  load imb.: force  6.8%  pme mesh/force 0.646
           Step           Time
        5415000    10830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49586e+03    9.89288e+03    6.16954e+03    5.55944e+02   -1.33598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74503e+03    4.21688e+04    1.39880e+05   -8.64734e+03   -1.07946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.06246e+03   -8.78470e+05    1.74871e+05   -7.03600e+05   -4.58414e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.11777e+02   -7.78917e+00    3.62887e-06


DD  step 5419999  vol min/aver 0.627  load imb.: force  6.5%  pme mesh/force 0.645
           Step           Time
        5420000    10840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.52467e+03    9.51859e+03    6.29293e+03    5.92727e+02   -1.39625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65644e+03    4.21747e+04    1.40007e+05   -8.65686e+03   -1.07876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.20072e+03   -8.77844e+05    1.76007e+05   -7.01837e+05   -4.58228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.12243e+02   -8.30533e+01    3.68388e-06


DD  step 5424999  vol min/aver 0.645  load imb.: force  6.7%  pme mesh/force 0.658
           Step           Time
        5425000    10850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34272e+03    9.84738e+03    6.24904e+03    5.12178e+02   -1.33636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70874e+03    4.19687e+04    1.40209e+05   -8.64473e+03   -1.07867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.11516e+03   -8.77703e+05    1.75396e+05   -7.02307e+05   -4.58007e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11650e+02   -3.09616e+01    3.84369e-06


DD  step 5429999  vol min/aver 0.597  load imb.: force  7.2%  pme mesh/force 0.643
           Step           Time
        5430000    10860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45271e+03    9.37621e+03    6.28066e+03    5.33150e+02   -1.29518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74929e+03    4.24512e+04    1.39604e+05   -8.65853e+03   -1.07898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    5.94073e+03   -8.78550e+05    1.74505e+05   -7.04044e+05   -4.57769e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11439e+02   -2.12325e+02   -9.51862e+01    3.53522e-06


DD  step 5434999  vol min/aver 0.647  load imb.: force  6.5%  pme mesh/force 0.635
           Step           Time
        5435000    10870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37987e+03    9.35434e+03    6.12894e+03    5.63811e+02   -1.35893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71698e+03    4.25305e+04    1.39419e+05   -8.65584e+03   -1.07966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.03396e+03   -8.79545e+05    1.74409e+05   -7.05136e+05   -4.57554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11267e+02   -2.12193e+02   -5.57460e+01    3.56305e-06


DD  step 5439999  vol min/aver 0.620  load imb.: force  7.2%  pme mesh/force 0.646
           Step           Time
        5440000    10880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40462e+03    9.46853e+03    6.11741e+03    5.34497e+02   -1.31445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69925e+03    4.21132e+04    1.38970e+05   -8.62792e+03   -1.07659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.05689e+03   -8.77163e+05    1.73973e+05   -7.03190e+05   -4.57366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.10828e+02   -5.25470e+01    3.77387e-06


DD  step 5444999  vol min/aver 0.660  load imb.: force  5.7%  pme mesh/force 0.654
           Step           Time
        5445000    10890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30348e+03    9.70089e+03    6.24460e+03    5.68836e+02   -1.38614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75789e+03    4.22590e+04    1.38289e+05   -8.63896e+03   -1.07794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    6.02175e+03   -8.78816e+05    1.74312e+05   -7.04504e+05   -4.57151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.11367e+02   -2.18761e+02    3.73702e-06

